Molecule

ID:3952

General Information

Structure

Molecular Formula

C₂H₄O₃S

Molecular Mass

108.11636

Exact Mass

107.98811499

Charge

0

InChI

InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)

InChIKey

NLVXSWCKKBEXTG-UHFFFAOYSA-N

Canonic Smiles

C=CS(=O)(=O)O

Isomeric Smiles

OS(=O)(=O)C=C

Calculated Properties

JChem

Acid pKa

-1.3254603

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-2.6044092

LogD (pH = 7.4)

-2.6044242

Log P

-0.22802569

Molar Refractivity

20.6885

Polarizability

8.950402

Polar Surface Area

54.37

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.86

LOG S

-0.73

Solubility (Water)

2.02e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity