5248
  Mrv1652305271900292D          

 49 48  0  0  0  0            999 V2000
    2.8077    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6676    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6243   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2819   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9965    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3389    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7110   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4255    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4824   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1401   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7815   -0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9688    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2700    0.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 18  1  0  0  0  0
  3 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4742

> <DATABASE_NAME>
t3db

> <SMILES>
[H]OS(=O)(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)

> <INCHI_KEY>
URLJMZWTXZTZRR-UHFFFAOYSA-N

> <FORMULA>
C14H30O4S

> <MOLECULAR_WEIGHT>
294.451

> <EXACT_MASS>
294.186480138

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.738766342401455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(tetradecyloxy)sulfonic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
5.305994364

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
78.13669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
STDS

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4742

> <NAME>
Sodium Tetradecyl Sulfate

> <CAS>
1191-50-0

> <SYNONYMS>
Fibro-Vein; Monotetradecylsulfate sodium salt; Monotetradecylsulphate sodium salt; S.T.D.; Sodium myristyl sulfate; Sodium myristyl sulphate; Sodium tetradecyl sulfate; Sodium tetradecyl sulfic acid; Sodium tetradecyl sulphate; Sodium tetradecyl sulphic acid; Sotradecol; STS; Tetradecyl hydrogen sulfate; Tetradecyl hydrogen sulphate; Tetradecyl sodium sulfate; Tetradecyl sodium sulphate; Tetradecyl sulfate; Tetradecyl sulfuric acid; Tetradecyl sulphate

> <TYPES>
Organic Compound; Ester; Drug; Metabolite; Synthetic Compound; Sclerosing Solution; Surface-Active Agent

$$$$