3-(4-chloro-3-nitrobenzenesulfonamido)propanoic acid

• ChemBase ID: 231426
• Molecular Formular: C9H9ClN2O6S
• Molecular Mass: 308.69556
• Monoisotopic Mass: 307.9869847
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H9ClN2O6S/c10-7-2-1-6(5-8(7)12(15)16)19(17,18)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
• InChIKey: GGGMKFRZMMBWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-chloro-3-nitrobenzenesulfonamido)propanoic acid
• Synonyms: 3-(4-Chloro-3-nitro-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03968142
• PubChem SID: 164287336
• PubChem CID: 3682634

CALCULATED PROPERTIES

• Acid pKa: 2.7535584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6190659
• LogD (pH = 7.4): -2.441657
• Log P: 1.0619775
• Molar Refractivity: 66.0261 cm^3
• Polarizability: 25.79605 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%