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

• ChemBase ID: 228751
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: S(=O)(=O)(N(c1ccccc1)CC=C)c1cc(C(=O)O)ccc1
• Canonical SMILES: C=CCN(S(=O)(=O)c1cccc(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H15NO4S/c1-2-11-17(14-8-4-3-5-9-14)22(20,21)15-10-6-7-13(12-15)16(18)19/h2-10,12H,1,11H2,(H,18,19)
• InChIKey: FOCXDNHATGXDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655878
• PubChem SID: 164284661
• PubChem CID: 2386003

CALCULATED PROPERTIES

• Acid pKa: 3.742599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3157711
• LogD (pH = 7.4): -0.2143861
• Log P: 3.0734198
• Molar Refractivity: 84.2058 cm^3
• Polarizability: 32.80614 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.488

Product Information

• Purity: 95%