3-[methoxy(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 249546
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)N(OC)C
• Canonical SMILES: CON(S(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C9H11NO5S/c1-10(15-2)16(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: XSMWWLKSVJQCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655896
• PubChem SID: 164305456
• PubChem CID: 4962473

CALCULATED PROPERTIES

• Acid pKa: 3.735916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92879146
• LogD (pH = 7.4): -2.4553304
• Log P: 0.8353146
• Molar Refractivity: 56.6157 cm^3
• Polarizability: 22.455572 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%