2-[(4-chlorophenyl)methanesulfonyl]acetic acid

• ChemBase ID: 37619
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(CC(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: YYXBXAYHHCTPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (4-chlorophenyl)methanesulfonylacetic acid
• Synonyms: [(4-Chlorobenzyl)sulfonyl]acetic acid

Database IDs

• CAS Number: 118672-20-1
• MDL Number: MFCD06208470
• PubChem SID: 161000926
• PubChem CID: 302767

CALCULATED PROPERTIES

• Acid pKa: 3.2674954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0993699
• LogD (pH = 7.4): -2.3184986
• Log P: 1.1142862
• Molar Refractivity: 55.703 cm^3
• Polarizability: 22.546604 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false