4-methanesulfonyl-2-[(E)-2-phenylethenesulfonamido]butanoic acid

• ChemBase ID: 253122
• Molecular Formular: C13H17NO6S2
• Molecular Mass: 347.40718
• Monoisotopic Mass: 347.04972927
• SMILES: S(=O)(=O)(NC(C(=O)O)CCS(=O)(=O)C)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)/C=C/c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C13H17NO6S2/c1-21(17,18)9-8-12(13(15)16)14-22(19,20)10-7-11-5-3-2-4-6-11/h2-7,10,12,14H,8-9H2,1H3,(H,15,16)/b10-7+
• InChIKey: RGXRSXFLYAYPGY-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-[(E)-2-phenylethenesulfonamido]butanoic acid
• IUPAC Traditional name: 4-methanesulfonyl-2-[(E)-2-phenylethenesulfonamido]butanoic acid
• Synonyms: 4-(methylsulfonyl)-2-({[2-phenylvinyl]sulfonyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD08691365
• PubChem SID: 164309032
• PubChem CID: 16227630

CALCULATED PROPERTIES

• Acid pKa: 3.1825085
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8401492
• LogD (pH = 7.4): -3.9943957
• Log P: -0.5464947
• Molar Refractivity: 82.0654 cm^3
• Polarizability: 33.17838 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.377

Product Information

• Purity: 95%