3-[(benzenesulfonyl)carbamoyl]propanoic acid

• ChemBase ID: 800336
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: C(=O)(CCC(=O)NS(=O)(=O)c1ccccc1)O
• Canonical SMILES: O=C(NS(=O)(=O)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H11NO5S/c12-9(6-7-10(13)14)11-17(15,16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: NVDKGZPVBHGXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfonyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-(benzenesulfonylcarbamoyl)propanoic acid
• Synonyms: 4-Benzenesulfonylamino-4-oxo-butyric acid

Database IDs

• CAS Number: 100462-43-9

CALCULATED PROPERTIES

• Acid pKa: 3.2711139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5581732
• LogD (pH = 7.4): -3.9673445
• Log P: 0.39274764
• Molar Refractivity: 58.6751 cm^3
• Polarizability: 23.700203 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%