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

• ChemBase ID: 228704
• Molecular Formular: C17H14F3NO4S
• Molecular Mass: 385.3575696
• Monoisotopic Mass: 385.05956359
• SMILES: S(=O)(=O)(N(c1cc(C(F)(F)F)ccc1)CC=C)c1cc(C(=O)O)ccc1
• Canonical SMILES: C=CCN(S(=O)(=O)c1cccc(c1)C(=O)O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3NO4S/c1-2-9-21(14-7-4-6-13(11-14)17(18,19)20)26(24,25)15-8-3-5-12(10-15)16(22)23/h2-8,10-11H,1,9H2,(H,22,23)
• InChIKey: JWOWGPWFVDXXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03480005
• PubChem SID: 164284614
• PubChem CID: 2356964

CALCULATED PROPERTIES

• Acid pKa: 3.7425988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1936193
• LogD (pH = 7.4): 0.6634623
• Log P: 3.9512684
• Molar Refractivity: 90.1795 cm^3
• Polarizability: 33.992115 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.67

Product Information

• Purity: 95%