Mrv1572004221604112D          

 13 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.7145    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  5  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
    0.7145    3.7125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  CHG  2   9  -1  13   1
M  END
> <DATABASE_ID>
CHEM008970

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]S(=O)(=O)C1=CC=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1

> <INCHI_KEY>
ADPUQRRLAAPXGT-UHFFFAOYSA-M

> <FORMULA>
C7H5NaO4S

> <MOLECULAR_WEIGHT>
208.16

> <EXACT_MASS>
207.9806241

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.91851462224299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-formylbenzene-1-sulfonate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.8666548773333334

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5671959103496187

> <JCHEM_PKA_STRONGEST_BASIC>
-7.302997120935121

> <JCHEM_POLAR_SURFACE_AREA>
74.27

> <JCHEM_REFRACTIVITY>
42.14280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-formylbenzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonic acid, 2-formyl-, sodium salt

> <CAS>
1008-72-6

> <SYNONYMS>
sodium 2-formylbenzene-1-sulfonate; Sodium 2-formylbenzenesulfonate

$$$$