4-(4-nitrobenzenesulfonamido)butanoic acid

• ChemBase ID: 57917
• Molecular Formular: C10H12N2O6S
• Molecular Mass: 288.27708
• Monoisotopic Mass: 288.04160711
• SMILES: S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O6S/c13-10(14)2-1-7-11-19(17,18)9-5-3-8(4-6-9)12(15)16/h3-6,11H,1-2,7H2,(H,13,14)
• InChIKey: SGRSMHPZWJZEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(4-nitrobenzenesulfonamido)butanoic acid
• Synonyms: 4-{[(4-Nitrophenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD00425182
• PubChem SID: 162062680
• PubChem CID: 2131578

CALCULATED PROPERTIES

• Acid pKa: 3.0592139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6617559
• LogD (pH = 7.4): -2.7230163
• Log P: 0.7465941
• Molar Refractivity: 65.9763 cm^3
• Polarizability: 25.58803 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false