Mrv1572004221606332D          

  8  4  0  0  0  0            999 V2000
    0.1375    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.4763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.4763    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
CHEM020240

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[Na+].OS(=O)C[O-]

> <INCHI_IDENTIFIER>
InChI=1S/CH3O3S.Na.2H2O/c2-1-5(3)4;;;/h1H2,(H,3,4);;2*1H2/q-1;+1;;

> <INCHI_KEY>
VJWVWUHJLZEHOU-UHFFFAOYSA-N

> <FORMULA>
CH7NaO5S

> <MOLECULAR_WEIGHT>
154.11

> <EXACT_MASS>
153.99118878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
7.272941720192063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium dihydrate sulfinomethanolate

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.9406

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.25033864093804

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.999999999993498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7502528254977365

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
27.298900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium dihydrate sulfinomethanolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxymethanesulfinic acid monosodium salt dihydrate

> <CAS>
6035-47-8

$$$$