3-(4-chloro-3,5-dimethylbenzenesulfonamido)propanoic acid

• ChemBase ID: 239237
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)Cl)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C11H14ClNO4S/c1-7-5-9(6-8(2)11(7)12)18(16,17)13-4-3-10(14)15/h5-6,13H,3-4H2,1-2H3,(H,14,15)
• InChIKey: PISVALYXPYCCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3,5-dimethylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-chloro-3,5-dimethylbenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(4-chloro-3,5-dimethylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06355938
• PubChem SID: 164295147
• PubChem CID: 2492650

CALCULATED PROPERTIES

• Acid pKa: 3.6006644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25409636
• LogD (pH = 7.4): -1.1958201
• Log P: 2.1488361
• Molar Refractivity: 68.7838 cm^3
• Polarizability: 27.18235 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%