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

• ChemBase ID: 233547
• Molecular Formular: C13H17NO4S2
• Molecular Mass: 315.40838
• Monoisotopic Mass: 315.05990003
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)/C=C/c1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C13H17NO4S2/c1-19-9-7-12(13(15)16)14-20(17,18)10-8-11-5-3-2-4-6-11/h2-6,8,10,12,14H,7,9H2,1H3,(H,15,16)/b10-8+
• InChIKey: SCFAIJDLVZQJNW-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623548
• PubChem SID: 164289457
• PubChem CID: 5813897

CALCULATED PROPERTIES

• Acid pKa: 3.583114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18951455
• LogD (pH = 7.4): -1.6257869
• Log P: 1.7220893
• Molar Refractivity: 80.5563 cm^3
• Polarizability: 31.967634 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%