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Home > Fluorides > 129922-37-8
129922-37-8 | Dibenzothiophenium, 3,7-dinitro-5-(trifluoromethyl)-, 1,1,1-trifluoromethanesulfonate (1:1)
CAS No: 129922-37-8 Catalog No: AG000TSJ MDL No:
Product Description
Catalog Number:
AG000TSJ
Chemical Name:
Dibenzothiophenium, 3,7-dinitro-5-(trifluoromethyl)-, 1,1,1-trifluoromethanesulfonate (1:1)
CAS Number:
129922-37-8
Molecular Formula:
C14H6F6N2O7S2
Molecular Weight:
492.3271
IUPAC Name:
3,7-dinitro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoromethanesulfonate
InChI:
InChI=1S/C13H6F3N2O4S.CHF3O3S/c14-13(15,16)23-11-5-7(17(19)20)1-3-9(11)10-4-2-8(18(21)22)6-12(10)23;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7)/q+1;/p-1
InChI Key:
RNOLRSQVOBCKGG-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)C(F)(F)F.[O-][N+](=O)c1ccc2c(c1)[S+](c1c2ccc(c1)[N+](=O)[O-])C(F)(F)F
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.952g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
492.319g/mol
Monoisotopic Mass:
491.952g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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