4-chlorophenyl methanesulfinate

• ChemBase ID: 806658
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: S(=O)(Oc1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)OS(=O)C
• InChI: InChI=1S/C7H7ClO2S/c1-11(9)10-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: SZFROZFLIPNAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl methanesulfinate
• IUPAC Traditional name: 4-chlorophenyl methanesulfinate
• Synonyms: METHYL 4-CHLOROBENZENE SULFINATE

Database IDs

• CAS Number: 26760-21-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2018
• LogD (pH = 7.4): 2.2018
• Log P: 2.2018
• Molar Refractivity: 44.7737 cm^3
• Polarizability: 18.357069 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%