2-(3,4-diethoxybenzenesulfonamido)acetic acid

• ChemBase ID: 252245
• Molecular Formular: C12H17NO6S
• Molecular Mass: 303.33148
• Monoisotopic Mass: 303.07765827
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)OCC)NCC(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCC)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C12H17NO6S/c1-3-18-10-6-5-9(7-11(10)19-4-2)20(16,17)13-8-12(14)15/h5-7,13H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: HPTQKYWBICPVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-diethoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3,4-diethoxybenzenesulfonamidoacetic acid
• Synonyms: {[(3,4-diethoxyphenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD08262846
• PubChem SID: 164308155
• PubChem CID: 9504131

CALCULATED PROPERTIES

• Acid pKa: 2.5068264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2035277
• LogD (pH = 7.4): -2.8323832
• Log P: 0.67920935
• Molar Refractivity: 71.6208 cm^3
• Polarizability: 28.666216 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%