Mrv0541 02231220402D          

 14 14  0  0  0  0            999 V2000
   14.8347   -7.9420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200   -8.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5491   -7.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4222   -7.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2472   -8.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056  -12.0670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8347  -12.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200  -11.6545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.1200   -9.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200  -10.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056   -9.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8347   -9.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056  -10.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8347  -10.4170    0.0000 C   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  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
BMDB0006492

> <DATABASE_NAME>
bmdb

> <SMILES>
OS(=O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

> <INCHI_KEY>
JBGHTSSFSSUKLR-UHFFFAOYSA-N

> <FORMULA>
C6H5NO6S

> <MOLECULAR_WEIGHT>
219.172

> <EXACT_MASS>
218.983757587

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37870956505951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-nitrophenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
1.1343513373333332

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.905532033972489

> <JCHEM_POLAR_SURFACE_AREA>
109.42000000000002

> <JCHEM_REFRACTIVITY>
45.3554

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-nitrophenyl sulfate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006492

> <GENERIC_NAME>
4-Nitrophenyl sulfate

> <SYNONYMS>
4-nitrophenyl; mono (4-nitrophenyl)-sulfate; p-nitro-Phenol; P-nitrophenol sulfate; P-nitrophenyl sulfate; Para-nitrophenyl sulfate

$$$$