3-(3,4-dimethoxybenzenesulfonamido)propanoic acid

• ChemBase ID: 250958
• Molecular Formular: C11H15NO6S
• Molecular Mass: 289.3049
• Monoisotopic Mass: 289.06200821
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)NCCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C11H15NO6S/c1-17-9-4-3-8(7-10(9)18-2)19(15,16)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
• InChIKey: PAAMXIJQFGQXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxybenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD08161509
• PubChem SID: 164306868
• PubChem CID: 7573734

CALCULATED PROPERTIES

• Acid pKa: 2.9134924
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3381326
• LogD (pH = 7.4): -3.281913
• Log P: 0.20260617
• Molar Refractivity: 66.823 cm^3
• Polarizability: 26.847097 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%