4-[(prop-2-yn-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 250997
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)NCC#C
• Canonical SMILES: C#CCNS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H9NO4S/c1-2-7-11-16(14,15)9-5-3-8(4-6-9)10(12)13/h1,3-6,11H,7H2,(H,12,13)
• InChIKey: JLYMDTVAWSENHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(prop-2-yn-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(prop-2-yn-1-yl)sulfamoyl]benzoic acid
• Synonyms: 4-[(prop-2-ynylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD08691077
• PubChem SID: 164306907
• PubChem CID: 16226836

CALCULATED PROPERTIES

• Acid pKa: 3.5366533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2677948
• LogD (pH = 7.4): -2.6759124
• Log P: 0.6886186
• Molar Refractivity: 57.949 cm^3
• Polarizability: 22.451422 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.732

Product Information

• Purity: 95%