3-(methylsulfamoyl)benzoic acid

• ChemBase ID: 44493
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H9NO4S/c1-9-14(12,13)7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: UTZKLODUDPSLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(methylsulfamoyl)benzoic acid
• Synonyms: 3-[(Methylamino)sulfonyl]benzenecarboxylic acid; 3-[(Methylamino)sulphonyl]benzoic acid; 3-(N-methylsulfamoyl)benzoic acid; 3-[(methylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 35623-11-1
• MDL Number: MFCD02707876
• PubChem SID: 162049256
• PubChem CID: 252654

CALCULATED PROPERTIES

• Acid pKa: 3.7455049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2943119
• LogD (pH = 7.4): -2.8265936
• Log P: 0.46053556
• Molar Refractivity: 50.3688 cm^3
• Polarizability: 19.883718 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 211 - 213 °C; 211-213°C
• Hydrophobicity(logP): 1.132

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%