methyl 4-chlorobenzene-1-sulfinate

• ChemBase ID: 73320
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: S(=O)(c1ccc(cc1)Cl)OC
• Canonical SMILES: COS(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClO2S/c1-10-11(9)7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: OMGWPAUMPKUGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chlorobenzene-1-sulfinate
• IUPAC Traditional name: methyl 4-chlorobenzenesulfinate
• Synonyms: Methyl 4-chlorobenzene sulphinate

Database IDs

• MDL Number: MFCD08445495
• PubChem SID: 162038240
• PubChem CID: 2737359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9183757
• LogD (pH = 7.4): 1.9183757
• Log P: 1.9183757
• Molar Refractivity: 46.4912 cm^3
• Polarizability: 18.360878 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant