4-methoxy-3-(methylsulfamoyl)benzoic acid

• ChemBase ID: 17495
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: c1(c(ccc(c1)C(=O)O)OC)S(=O)(=O)NC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC)C(=O)O
• InChI: InChI=1S/C9H11NO5S/c1-10-16(13,14)8-5-6(9(11)12)3-4-7(8)15-2/h3-5,10H,1-2H3,(H,11,12)
• InChIKey: XKBCISMVWOJEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(methylsulfamoyl)benzoic acid
• Synonyms: 4-Methoxy-3-methylsulfamoyl-benzoic acid; 4-methoxy-3-[(methylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06355954
• PubChem SID: 160980802
• PubChem CID: 2492720

CALCULATED PROPERTIES

• Acid pKa: 4.0578566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1511774
• LogD (pH = 7.4): -2.824049
• Log P: 0.30286428
• Molar Refractivity: 56.832 cm^3
• Polarizability: 22.444794 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.748

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%