Mrv1652309042000412D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005075

> <DATABASE_NAME>
CDB

> <SMILES>
CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)

> <INCHI_KEY>
AFVFQIVMOAPDHO-UHFFFAOYSA-N

> <FORMULA>
CH4O3S

> <MOLECULAR_WEIGHT>
96.106

> <EXACT_MASS>
95.988114684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.547724370831042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-0.9603735689999998

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6106496902490486

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
16.5315

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005075

> <GENERIC_NAME>
Mesylate

$$$$