Mrv1572004191603292D          

 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
    1.4289   -0.0000    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
    1.4289    0.8250    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
   -0.0000    3.3000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012257

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3

> <INCHI_KEY>
VLJQDHDVZJXNQL-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3S

> <MOLECULAR_WEIGHT>
197.21

> <EXACT_MASS>
197.014664263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.96703333948311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonyl isocyanate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3931956899999998

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
63.57

> <JCHEM_REFRACTIVITY>
46.59860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylbenzenesulfonyl isocyanate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonyl isocyanate, 4-methyl-

> <CAS>
4083-64-1

> <SYNONYMS>
4-methylbenzene-1-sulfonyl isocyanate; 4-Methylbenzenesulfonyl isocyanate; p-toluenesulphonyl isocyanate

$$$$