{[5-chloro-3-(trifluoromethyl)pyridin-2-yl](methyl)-$l^{4}-sulfanylidene}azanium 2,4,6-trimethylbenzene-1-sulfonate

• ChemBase ID: 9558
• Molecular Formular: C16H18ClF3N2O3S2
• Molecular Mass: 442.9039296
• Monoisotopic Mass: 442.03994679
• SMILES: c1(cnc(c(c1)C(F)(F)F)S(=[NH2+])C)Cl.c1(cc(cc(c1S(=O)(=O)[O-])C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)[O-].Clc1cnc(c(c1)C(F)(F)F)S(=[NH2+])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: {[5-chloro-3-(trifluoromethyl)pyridin-2-yl](methyl)-$l^{4}-sulfanylidene}azanium 2,4,6-trimethylbenzene-1-sulfonate
• IUPAC Traditional name: {[5-chloro-3-(trifluoromethyl)pyridin-2-yl](methyl)-$l^{4}-sulfanylidene}azanium 2,4,6-trimethylbenzenesulfonate
• Synonyms: S-[5-Chloro-3-(trifluoromethyl)pyrid-2-yl]-S-methylsulfilimine 2,4,6-trimethylbenzenesulfonate; S-[5-Chloro-3-(trifluoromethyl)pyridin-2-yl]-S-methylsulphilimine 2,4,6-trimethylbenzenesulphonate

Database IDs

• CAS Number: 175203-07-3
• MDL Number: MFCD00068013
• PubChem SID: 160972865
• PubChem CID: 2736705

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.487111
• LogD (pH = 7.4): 1.5767292
• Log P: 1.5780002
• Molar Refractivity: 53.1959 cm^3
• Polarizability: 19.105656 Å^3
• Polar Surface Area: 38.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false