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

• ChemBase ID: 253315
• Molecular Formular: C8H9ClN2O4S
• Molecular Mass: 264.68606
• Monoisotopic Mass: 263.99715546
• SMILES: S(=O)(=O)(c1c(nccc1)Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccnc1Cl
• InChI: InChI=1S/C8H9ClN2O4S/c9-8-6(2-1-4-10-8)16(14,15)11-5-3-7(12)13/h1-2,4,11H,3,5H2,(H,12,13)
• InChIKey: XHCOLHODKBUAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropyridine-3-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2-chloropyridine-3-sulfonamido)propanoic acid
• Synonyms: 3-{[(2-chloropyridin-3-yl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD09040443
• PubChem SID: 164309225
• PubChem CID: 16227751

CALCULATED PROPERTIES

• Acid pKa: 2.958205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3764324
• LogD (pH = 7.4): -3.3863025
• Log P: 0.12449812
• Molar Refractivity: 57.6058 cm^3
• Polarizability: 22.953997 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%