4-(N-methyl4-methoxybenzenesulfonamido)butanoic acid

• ChemBase ID: 253238
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)N(CCCC(=O)O)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(CCCC(=O)O)C
• InChI: InChI=1S/C12H17NO5S/c1-13(9-3-4-12(14)15)19(16,17)11-7-5-10(18-2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15)
• InChIKey: HYNZYPQDYZRQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methyl4-methoxybenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(N-methyl4-methoxybenzenesulfonamido)butanoic acid
• Synonyms: 4-[[(4-methoxyphenyl)sulfonyl](methyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD09040400
• PubChem SID: 164309148
• PubChem CID: 16227713

CALCULATED PROPERTIES

• Acid pKa: 3.4643836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1532736
• LogD (pH = 7.4): -2.5131047
• Log P: 0.8726147
• Molar Refractivity: 70.0115 cm^3
• Polarizability: 27.933533 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%