4-(4-chlorobenzenesulfonamido)butanoic acid

• ChemBase ID: 122436
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO4S/c11-8-3-5-9(6-4-8)17(15,16)12-7-1-2-10(13)14/h3-6,12H,1-2,7H2,(H,13,14)
• InChIKey: OLFODGXQLMGVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(4-chlorobenzenesulfonamido)butanoic acid
• Synonyms: 4-(4-chlorophenylsulfonamido)butanoic acid

Database IDs

• PubChem SID: 162216789
• PubChem CID: 2053482

CALCULATED PROPERTIES

• Acid pKa: 3.3345075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7394328
• LogD (pH = 7.4): -2.0101519
• Log P: 1.4106545
• Molar Refractivity: 63.4564 cm^3
• Polarizability: 25.506409 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true