3-[(2-chlorophenyl)methanesulfonyl]propanoic acid

• ChemBase ID: 35032
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(Cc1c(Cl)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C10H11ClO4S/c11-9-4-2-1-3-8(9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
• InChIKey: RTXCGMHBKBBTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methanesulfonyl]propanoic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)methanesulfonyl]propanoic acid
• Synonyms: 3-[(2-Chlorobenzyl)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD03019589
• PubChem SID: 160998339
• PubChem CID: 3454543

CALCULATED PROPERTIES

• Acid pKa: 3.6526465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79762447
• LogD (pH = 7.4): -2.2770145
• Log P: 1.0469205
• Molar Refractivity: 60.5684 cm^3
• Polarizability: 24.370375 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