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

• ChemBase ID: 238668
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• 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/C10H11NO4S/c1-2-6-11-16(14,15)9-5-3-4-8(7-9)10(12)13/h2-5,7,11H,1,6H2,(H,12,13)
• InChIKey: CBBMWYALVWTFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06355950
• PubChem SID: 164294578
• PubChem CID: 257468

CALCULATED PROPERTIES

• Acid pKa: 3.745283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56327677
• LogD (pH = 7.4): -2.0954692
• Log P: 1.1917853
• Molar Refractivity: 59.5315 cm^3
• Polarizability: 23.279158 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%