hydrogen sulfate1-methyl-5-phenyl-7-(trifluoromethoxy)-3H-1,4-benzodiazepin-4-ium-2-one

hydrogen sulfate;1-methyl-5-phenyl-7-(trifluoromethoxy)-3H-1,4-benzodiazepin-4-ium-2-one

CAS: 36961-43-0

Molecular Formula	`C17H15F3N2O6S`
Molecular Weight	432.4 g/mol
Topological Polar Surface Area	129.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	2
Exact Mass	432.0603
Heavy Atoms	29
Complexity	577.0

Chemical Identifiers

CAS Number	36961-43-0
SMILES	`CN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3.OS(=O)(=O)[O-]`
InChIKey	`UOZGNBFVFUDILK-UHFFFAOYSA-N`

📖 Product Overview

hydrogen sulfate1-methyl-5-phenyl-7-(trifluoromethoxy)-3H-1,4-benzodiazepin-4-ium-2-one (CAS: 36961-43-0) is a chemical compound with molecular formula C17H15F3N2O6S and molecular weight 432.4 g/mol. Its IUPAC systematic name is hydrogen sulfate;1-methyl-5-phenyl-7-(trifluoromethoxy)-3H-1,4-benzodiazepin-4-ium-2-one. Topological Polar Surface Area 129.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 9 Rotatable Bonds 2 Exact Mass 432.0603 Heavy Atoms 29 Complexity 577.0 InChI Key: UOZGNBFVFUDILK-UHFFFAOYSA-N. SMILES: CN1C(=O)C[NH+]=C(C2=C1C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3.OS(=O)(=O)[O-].

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