Mrv0541 02241205452D          

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274    0.1456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9399   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1149    0.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3620

> <DATABASE_NAME>
t3db

> <SMILES>
N.CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3

> <INCHI_KEY>
BTBJBAZGXNKLQC-UHFFFAOYSA-N

> <FORMULA>
C12H29NO4S

> <MOLECULAR_WEIGHT>
283.428

> <EXACT_MASS>
283.181729111

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.489239481944583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(dodecyloxy)sulfonic acid amine

> <JCHEM_LOGP>
4.4168570339999995

> <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>
68.93469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecyl sulfate amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3620

> <NAME>
Ammonium lauryl sulfate

> <CAS>
2235-54-3

> <SYNONYMS>
Ammonium dodecyl sulfate; Ammonium lauryl sulfate solution; Ammonium lauryl sulfic acid; Ammonium lauryl sulphate; Ammonium lauryl sulphic acid; Dodecyl sulfate ammonium salt

> <TYPES>
Organic Compound; Ester; Cosmetic Toxin; Lachrymator; Household Toxin; Synthetic Compound

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