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188975-73-7 | 1H-Azepine-1-carboxylic acid, 2,3,4,7-tetrahydro-5-[[(trifluoromethyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester
CAS No: 188975-73-7 Catalog No: AG002HM7 MDL No:
Product Description
Catalog Number:
AG002HM7
Chemical Name:
1H-Azepine-1-carboxylic acid, 2,3,4,7-tetrahydro-5-[[(trifluoromethyl)sulfonyl]oxy]-, 1,1-dimethylethyl ester
CAS Number:
188975-73-7
Molecular Formula:
C12H18F3NO5S
Molecular Weight:
345.3352
IUPAC Name:
tert-butyl 5-(trifluoromethylsulfonyloxy)-2,3,4,7-tetrahydroazepine-1-carboxylate
InChI:
InChI=1S/C12H18F3NO5S/c1-11(2,3)20-10(17)16-7-4-5-9(6-8-16)21-22(18,19)12(13,14)15/h6H,4-5,7-8H2,1-3H3
InChI Key:
YPDXBXBLUSXNAK-UHFFFAOYSA-N
SMILES:
O=C(N1CCCC(=CC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.086g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.333g/mol
Monoisotopic Mass:
345.086g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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