4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 249628
• Molecular Formular: C10H13NO6S
• Molecular Mass: 275.27832
• Monoisotopic Mass: 275.04635814
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N(OC)C
• Canonical SMILES: CON(S(=O)(=O)c1cc(ccc1OC)C(=O)O)C
• InChI: InChI=1S/C10H13NO6S/c1-11(17-3)18(14,15)9-6-7(10(12)13)4-5-8(9)16-2/h4-6H,1-3H3,(H,12,13)
• InChIKey: NSXKCKVTBKQDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-methoxy-3-{[methoxy(methyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD07323495
• PubChem SID: 164305538
• PubChem CID: 4962544

CALCULATED PROPERTIES

• Acid pKa: 4.048394
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78543496
• LogD (pH = 7.4): -2.4530144
• Log P: 0.6776433
• Molar Refractivity: 63.0789 cm^3
• Polarizability: 25.017986 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%