3-(3-nitrobenzenesulfonamido)propanoic acid

• ChemBase ID: 263954
• Molecular Formular: C9H10N2O6S
• Molecular Mass: 274.2505
• Monoisotopic Mass: 274.02595705
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O6S/c12-9(13)4-5-10-18(16,17)8-3-1-2-7(6-8)11(14)15/h1-3,6,10H,4-5H2,(H,12,13)
• InChIKey: ZCGJFIPBEYNNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3-nitrobenzenesulfonamido)propanoic acid
• Synonyms: 3-[(3-nitrobenzene)sulfonamido]propanoic acid

Database IDs

• MDL Number: MFCD09731478
• PubChem SID: 164319864
• PubChem CID: 16784737

CALCULATED PROPERTIES

• Acid pKa: 2.7281134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2447693
• LogD (pH = 7.4): -3.0435233
• Log P: 0.4579329
• Molar Refractivity: 61.2213 cm^3
• Polarizability: 23.779142 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%