Molecule

ID:92762

General Information

Structure

MolImage

Molecular Formula

C₈H₁₀O₄S₂

Molecular Mass

234.2926

Exact Mass

234.0020508

Charge

0

InChI

InChI=1S/C8H10O4S2/c1-13(9,10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3

InChIKey

ULPSIJNRIUSOBU-UHFFFAOYSA-N

Canonic Smiles

CS(=O)(=O)c1cccc(c1)S(=O)(=O)C

Isomeric Smiles

S(=O)(=O)(c1cc(ccc1)S(=O)(=O)C)C

Calculated Properties

JChem

Acid pKa

19.370388

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

-0.3461371

LogD (pH = 7.4)

-0.3461371

Log P

-0.3461371

Molar Refractivity

54.0652

Polarizability

22.363644

Polar Surface Area

68.28

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity