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

• ChemBase ID: 250064
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC#C
• Canonical SMILES: C#CCNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H9NO4S/c1-2-6-11-16(14,15)9-5-3-4-8(7-9)10(12)13/h1,3-5,7,11H,6H2,(H,12,13)
• InChIKey: JXDOWVPMLOMFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-yn-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(prop-2-yn-1-yl)sulfamoyl]benzoic acid
• Synonyms: 3-[(prop-2-ynylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD07343854
• PubChem SID: 164305974
• PubChem CID: 7130597

CALCULATED PROPERTIES

• Acid pKa: 3.7450342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0666845
• LogD (pH = 7.4): -2.598781
• Log P: 0.6886186
• Molar Refractivity: 57.949 cm^3
• Polarizability: 22.450832 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.732

Product Information

• Purity: 95%