3-hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid

• ChemBase ID: 234359
• Molecular Formular: C11H15NO6S
• Molecular Mass: 289.3049
• Monoisotopic Mass: 289.06200821
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C(O)C
• InChI: InChI=1S/C11H15NO6S/c1-7(13)10(11(14)15)12-19(16,17)9-5-3-8(18-2)4-6-9/h3-7,10,12-13H,1-2H3,(H,14,15)
• InChIKey: VJAHSOIECXJUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid
• Synonyms: 3-hydroxy-2-{[(4-methoxyphenyl)sulfonyl]amino}butanoic acid

Database IDs

• CAS Number: 113793-31-0
• MDL Number: MFCD05270895
• PubChem SID: 164290269
• PubChem CID: 4994640

CALCULATED PROPERTIES

• Acid pKa: 2.7078297
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.658157
• LogD (pH = 7.4): -3.4392567
• Log P: 0.061693996
• Molar Refractivity: 66.1168 cm^3
• Polarizability: 26.793142 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.61

Product Information

• Purity: 95%