2-chloro-5-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

• ChemBase ID: 233414
• Molecular Formular: C17H13ClF3NO4S
• Molecular Mass: 419.8026296
• Monoisotopic Mass: 419.02059124
• SMILES: S(=O)(=O)(N(c1cc(C(F)(F)F)ccc1)CC=C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13ClF3NO4S/c1-2-8-22(12-5-3-4-11(9-12)17(19,20)21)27(25,26)13-6-7-15(18)14(10-13)16(23)24/h2-7,9-10H,1,8H2,(H,23,24)
• InChIKey: COOBROPSWFWZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• Synonyms: 5-({allyl[3-(trifluoromethyl)phenyl]amino}sulfonyl)-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD03960517
• PubChem SID: 164289324
• PubChem CID: 2374172

CALCULATED PROPERTIES

• Acid pKa: 2.7392156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.862088
• LogD (pH = 7.4): 1.0568025
• Log P: 4.555313
• Molar Refractivity: 94.9843 cm^3
• Polarizability: 35.986996 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.817

Product Information

• Purity: 95%