2,4,6-trimethylbenzene-1-sulfonic acid; {[5-chloro-3-(trifluoromethyl)pyridin-2-yl]methyl-$l^{4}-sulfanyl}imine

• ChemBase ID: 95916
• Molecular Formular: C16H18ClF3N2O3S2
• Molecular Mass: 442.9039296
• Monoisotopic Mass: 442.03994679
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)O.n1cc(cc(c1S(=N)C)C(F)(F)F)Cl
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)O.Clc1cnc(c(c1)C(F)(F)F)S(=N)C
• InChI: InChI=1S/C9H12O3S.C7H6ClF3N2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-14(12)6-5(7(9,10)11)2-4(8)3-13-6/h4-5H,1-3H3,(H,10,11,12);2-3,12H,1H3
• InChIKey: JLXKQLRHVQMYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzene-1-sulfonic acid; {[5-chloro-3-(trifluoromethyl)pyridin-2-yl]methyl-$l^{4}-sulfanyl}imine
• IUPAC Traditional name: 2,4,6-trimethylbenzenesulfonic acid; {[5-chloro-3-(trifluoromethyl)pyridin-2-yl]methyl-$l^{4}-sulfanyl}imine
• Synonyms: 5-Chloro-2-(methylsulphinoimidoyl)-3-(trifluoromethyl)pyridine 2,4,6-trimethylbenzenesulphonate

Database IDs

• CAS Number: 175203-07-3
• MDL Number: MFCD00068013
• PubChem SID: 162082565
• PubChem CID: 2780637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.487111
• LogD (pH = 7.4): 1.5767292
• Log P: 1.5780002
• Molar Refractivity: 50.4764 cm^3
• Polarizability: 18.770668 Å^3
• Polar Surface Area: 36.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true