4-(methylsulfamoyl)benzoic acid

• ChemBase ID: 57799
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H9NO4S/c1-9-14(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: PAOYGUDKABVANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-(methylsulfamoyl)benzoic acid
• Synonyms: 4-[(Methylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 10252-63-8
• MDL Number: MFCD05804382
• PubChem SID: 162062562
• PubChem CID: 506056

CALCULATED PROPERTIES

• Acid pKa: 3.5398076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4928404
• LogD (pH = 7.4): -2.9029486
• Log P: 0.46053556
• Molar Refractivity: 50.3688 cm^3
• Polarizability: 19.8843 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.132

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%