2-(4-ethoxybenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 241498
• Molecular Formular: C13H19NO5S2
• Molecular Mass: 333.42366
• Monoisotopic Mass: 333.07046471
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1ccc(cc1)OCC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C13H19NO5S2/c1-3-19-10-4-6-11(7-5-10)21(17,18)14-12(13(15)16)8-9-20-2/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16)
• InChIKey: JPMUQLIUTOEKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06366261
• PubChem SID: 164297408
• PubChem CID: 4961609

CALCULATED PROPERTIES

• Acid pKa: 2.9424486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81446964
• LogD (pH = 7.4): -1.781121
• Log P: 1.7002653
• Molar Refractivity: 81.9916 cm^3
• Polarizability: 32.824646 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%