Mrv1652306031608312D          

 15 15  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044740

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCS(=O)(=O)C1=CC=CC(=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2

> <INCHI_KEY>
VMORQDKKMBAQPJ-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5S

> <MOLECULAR_WEIGHT>
231.22

> <EXACT_MASS>
231.020143568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.755964359464798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-nitrobenzenesulfonyl)ethan-1-ol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.21562575333333295

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.149424757723487

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.883519308417693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.849702067111769

> <JCHEM_POLAR_SURFACE_AREA>
100.19

> <JCHEM_REFRACTIVITY>
53.182

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-nitrobenzenesulfonyl)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[(3-nitrophenyl)sulphonyl]ethanol

> <CAS>
41687-30-3

$$$$