3-(2-chloropyridine-3-sulfonamido)butanoic acid

• ChemBase ID: 272397
• Molecular Formular: C9H11ClN2O4S
• Molecular Mass: 278.71264
• Monoisotopic Mass: 278.01280552
• SMILES: S(=O)(=O)(c1c(nccc1)Cl)NC(CC(=O)O)C
• Canonical SMILES: CC(NS(=O)(=O)c1cccnc1Cl)CC(=O)O
• InChI: InChI=1S/C9H11ClN2O4S/c1-6(5-8(13)14)12-17(15,16)7-3-2-4-11-9(7)10/h2-4,6,12H,5H2,1H3,(H,13,14)
• InChIKey: MLRPCICMAJJEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropyridine-3-sulfonamido)butanoic acid
• IUPAC Traditional name: 3-(2-chloropyridine-3-sulfonamido)butanoic acid
• Synonyms: 3-(2-chloropyridine-3-sulfonamido)butanoic acid

Database IDs

• MDL Number: MFCD12644238
• PubChem SID: 164328307
• PubChem CID: 43422936

CALCULATED PROPERTIES

• Acid pKa: 3.103425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8268076
• LogD (pH = 7.4): -2.9519794
• Log P: 0.54107314
• Molar Refractivity: 62.0246 cm^3
• Polarizability: 24.764347 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%