2-(3-chlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 265310
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C9H10ClNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-3-7(10)5-8/h2-6,11H,1H3,(H,12,13)
• InChIKey: LKWSJYWATSRWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(3-chlorobenzenesulfonamido)propanoic acid
• Synonyms: 2-[(3-chlorobenzene)sulfonamido]propanoic acid

Database IDs

• MDL Number: MFCD03983097
• PubChem SID: 164321220
• PubChem CID: 5199048

CALCULATED PROPERTIES

• Acid pKa: 2.8096056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1788256
• LogD (pH = 7.4): -2.0427878
• Log P: 1.4537449
• Molar Refractivity: 58.4959 cm^3
• Polarizability: 23.686142 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.233

Product Information

• Purity: 95%