3-methanesulfonamido-4,5-dimethoxybenzoic acid

• ChemBase ID: 279085
• Molecular Formular: C10H13NO6S
• Molecular Mass: 275.27832
• Monoisotopic Mass: 275.04635814
• SMILES: S(=O)(=O)(Nc1c(c(cc(c1)C(=O)O)OC)OC)C
• Canonical SMILES: COc1c(OC)cc(cc1NS(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C10H13NO6S/c1-16-8-5-6(10(12)13)4-7(9(8)17-2)11-18(3,14)15/h4-5,11H,1-3H3,(H,12,13)
• InChIKey: KYWRGYORRNKLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-methanesulfonamido-4,5-dimethoxybenzoic acid
• Synonyms: 3-methanesulfonamido-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD20501915
• PubChem SID: 164334995
• PubChem CID: 54595131

CALCULATED PROPERTIES

• Acid pKa: 4.036663
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7889284
• LogD (pH = 7.4): -3.6465726
• Log P: -0.31137463
• Molar Refractivity: 62.9238 cm^3
• Polarizability: 25.034746 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%