(3-methoxyphenyl)methanesulfonyl chloride

• ChemBase ID: 259067
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(Cc1cc(OC)ccc1)Cl
• Canonical SMILES: COc1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO3S/c1-12-8-4-2-3-7(5-8)6-13(9,10)11/h2-5H,6H2,1H3
• InChIKey: HIBDAKCYUPOBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-methoxyphenyl)methanesulfonyl chloride
• Synonyms: (3-methoxyphenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 163295-76-9
• MDL Number: MFCD07778384
• PubChem SID: 164314977
• PubChem CID: 23211153

CALCULATED PROPERTIES

• Acid pKa: 18.78119
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5240138
• LogD (pH = 7.4): 1.5240138
• Log P: 1.5240138
• Molar Refractivity: 51.3028 cm^3
• Polarizability: 20.818764 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%