3-(6-chloropyridine-3-sulfonamido)propanoic acid

• ChemBase ID: 253082
• Molecular Formular: C8H9ClN2O4S
• Molecular Mass: 264.68606
• Monoisotopic Mass: 263.99715546
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C8H9ClN2O4S/c9-7-2-1-6(5-10-7)16(14,15)11-4-3-8(12)13/h1-2,5,11H,3-4H2,(H,12,13)
• InChIKey: IOEYIOQUZIENMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridine-3-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(6-chloropyridine-3-sulfonamido)propanoic acid
• Synonyms: 3-{[(6-chloropyridin-3-yl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD08729206
• PubChem SID: 164308992
• PubChem CID: 16227605

CALCULATED PROPERTIES

• Acid pKa: 2.951832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3818913
• LogD (pH = 7.4): -3.3648677
• Log P: 0.12449812
• Molar Refractivity: 57.6058 cm^3
• Polarizability: 22.932978 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.174

Product Information

• Purity: 95%