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Home> Hot Product Listed 3   > 3H-1,2,4-Triazole-3-thione,4-[5-chloro-4-(1-methylethoxy)-2-(trifluoromethyl)phenyl]-2,4-dihydro-2-m...
30381-98-7 structure

3H-1,2,4-Triazole-3-thione,4-[5-chloro-4-(1-methylethoxy)-2-(trifluoromethyl)phenyl]-2,4-dihydro-2-methyl-5-(trifluoromethyl)-

Iupac Name:azanium;bis[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl] phosphate
CAS No.:30381-98-7
Molecular Weight:1221.492
Molecular Formula:C21H20O4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C24H19F34N2O8PS2.H3N/c1-3-59(70(63,64)23(55,56)19(45,46)15(37,38)11(29,30)9(25,26)13(33,34)17(41,42)21(49,50)51)5-7-67-69(61,62)68-8-6-60(4-2)71(65,66)24(57,58)20(47,48)16(39,40)12(31,32)10(27,28)14(35,36)18(43,44)22(52,53)54;/h3-8H2,1-2H3,(H,61,62);1H3
InChkey
QHCFFPIOMPVULC-UHFFFAOYSA-N
Canonical Smiles
CCN(CCOP(=O)([O-])OCCN(CC)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[NH4+]
Reach Info
Computational chemical data
  • Molecular Weight:1221.492g/mol
  • Molecular Formula:C21H20O4
  • Compound Is Canonicalized:True
  • Exact Mass:1221.004
  • Monoisotopic Mass:1221.004
  • Complexity:2000
  • Rotatable Bond Count:26
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:44
  • Heavy Atom Count:72
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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