2-methoxy-5-(methylsulfamoyl)benzoic acid

• ChemBase ID: 124317
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OC)NC
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)NC
• InChI: InChI=1S/C9H11NO5S/c1-10-16(13,14)6-3-4-8(15-2)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)
• InChIKey: TWDGNKWWKCGFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-(methylsulfamoyl)benzoic acid
• Synonyms: 2-methoxy-5-(N-methylsulfamoyl)benzoic acid

Database IDs

• PubChem SID: 162218670
• PubChem CID: 104001

CALCULATED PROPERTIES

• Acid pKa: 3.3744397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8091347
• LogD (pH = 7.4): -3.1066794
• Log P: 0.30286428
• Molar Refractivity: 56.832 cm^3
• Polarizability: 22.444324 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true