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

• ChemBase ID: 228723
• Molecular Formular: C17H13ClF3NO4S
• Molecular Mass: 419.8026296
• Monoisotopic Mass: 419.02059124
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1cc(C(F)(F)F)ccc1)CC=C
• Canonical SMILES: C=CCN(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13ClF3NO4S/c1-2-8-22(13-5-3-4-12(10-13)17(19,20)21)27(25,26)15-9-11(16(23)24)6-7-14(15)18/h2-7,9-10H,1,8H2,(H,23,24)
• InChIKey: WNMRCEACBMGXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• Synonyms: 3-[Allyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03653078
• PubChem SID: 164284633
• PubChem CID: 2376043

CALCULATED PROPERTIES

• Acid pKa: 3.7916105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.845014
• LogD (pH = 7.4): 1.2890978
• Log P: 4.555313
• Molar Refractivity: 94.9843 cm^3
• Polarizability: 35.99405 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.117

Product Information

• Purity: 95%