2-benzenesulfonamido-4-methanesulfonylbutanoic acid

• ChemBase ID: 250079
• Molecular Formular: C11H15NO6S2
• Molecular Mass: 321.3699
• Monoisotopic Mass: 321.03407921
• SMILES: S(=O)(=O)(NC(C(=O)O)CCS(=O)(=O)C)c1ccccc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C11H15NO6S2/c1-19(15,16)8-7-10(11(13)14)12-20(17,18)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
• InChIKey: FAHUCQPCECQZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-benzenesulfonamido-4-methanesulfonylbutanoic acid
• Synonyms: 4-(methylsulfonyl)-2-[(phenylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD03034476
• PubChem SID: 164305989
• PubChem CID: 4991130

CALCULATED PROPERTIES

• Acid pKa: 2.843884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.369978
• LogD (pH = 7.4): -4.2585387
• Log P: -0.76745546
• Molar Refractivity: 72.2889 cm^3
• Polarizability: 29.685062 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.975

Product Information

• Purity: 95%