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77155-91-0 | Pyridinium, 1-methyl-2-[[[3-(trifluoromethyl)phenyl]methyl]thio]-, chloride
CAS No: 77155-91-0 Catalog No: AG0055HZ MDL No:
Product Description
Catalog Number:
AG0055HZ
Chemical Name:
Pyridinium, 1-methyl-2-[[[3-(trifluoromethyl)phenyl]methyl]thio]-, chloride
CAS Number:
77155-91-0
Molecular Formula:
C14H13ClF3NS
Molecular Weight:
319.7729
IUPAC Name:
1-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridin-1-ium;chloride
InChI:
InChI=1S/C14H13F3NS.ClH/c1-18-8-3-2-7-13(18)19-10-11-5-4-6-12(9-11)14(15,16)17;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChI Key:
PQEUTQRLQWAOHF-UHFFFAOYSA-M
SMILES:
C[n+]1ccccc1SCc1cccc(c1)C(F)(F)F.[Cl-]
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.041g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.77g/mol
Monoisotopic Mass:
319.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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