3-[(3-chlorophenyl)methanesulfonyl]propanoic acid

• ChemBase ID: 30991
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(CCC(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CCS(=O)(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C10H11ClO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)
• InChIKey: XYPXITILIJCXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methanesulfonyl]propanoic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methanesulfonyl]propanoic acid
• Synonyms: 3-(3-Chloro-phenylmethanesulfonyl)-propionic acid

Database IDs

• MDL Number: MFCD03830372
• PubChem SID: 160994298
• PubChem CID: 3240396

CALCULATED PROPERTIES

• Acid pKa: 3.6529999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7972834
• LogD (pH = 7.4): -2.2768812
• Log P: 1.0469205
• Molar Refractivity: 60.5684 cm^3
• Polarizability: 24.366398 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false