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

• ChemBase ID: 241953
• Molecular Formular: C12H17NO5S2
• Molecular Mass: 319.39708
• Monoisotopic Mass: 319.05481465
• SMILES: S(=O)(=O)(c1c(OC)cccc1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C12H17NO5S2/c1-18-10-5-3-4-6-11(10)20(16,17)13-9(12(14)15)7-8-19-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
• InChIKey: KMBCKRLSVPWYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06367428
• PubChem SID: 164297863
• PubChem CID: 4961631

CALCULATED PROPERTIES

• Acid pKa: 3.1301138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9992261
• LogD (pH = 7.4): -2.1156843
• Log P: 1.3434573
• Molar Refractivity: 77.243 cm^3
• Polarizability: 31.000706 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%