Mrv0541 02241204102D          

 13 13  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
T3D1653

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3

> <INCHI_KEY>
CFOAUYCPAUGDFF-UHFFFAOYSA-N

> <FORMULA>
C9H9NO2S

> <MOLECULAR_WEIGHT>
195.238

> <EXACT_MASS>
195.035399227

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.218960442516497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanomethanesulfonyl-4-methylbenzene

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-0.6940779648759454

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.737244937892992

> <JCHEM_POLAR_SURFACE_AREA>
38.5

> <JCHEM_REFRACTIVITY>
59.3927

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
TosMIC

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1653

> <NAME>
Toluenesulfonylmethyl isocyanide

> <CAS>
36635-61-7

> <SYNONYMS>
(p-toluenesulphonyl)methyl isocyanide; (p-tolylsulfonyl)methyl isocyanide; 4-Toluenesulfonylmethyl isocyanide; P-toluenesulfonylmethyl isocyanide; Tosmic; Tosylmethyl isocyanide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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