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1082951-17-4 | 2-Amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone 4-methylbenzenesulfonate
CAS No: 1082951-17-4 Catalog No: AG00332T MDL No:MFCD17392808
Product Description
Catalog Number:
AG00332T
Chemical Name:
2-Amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone 4-methylbenzenesulfonate
CAS Number:
1082951-17-4
Molecular Formula:
C16H15F4NO4S
Molecular Weight:
393.3532
MDL Number:
MFCD17392808
IUPAC Name:
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C9H7F4NO.C7H8O3S/c10-7-2-1-5(8(15)4-14)3-6(7)9(11,12)13;1-6-2-4-7(5-3-6)11(8,9)10/h1-3H,4,14H2;2-5H,1H3,(H,8,9,10)
InChI Key:
JXCIEKVLIVDZJH-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)c1ccc(c(c1)C(F)(F)F)F
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.066g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
393.353g/mol
Monoisotopic Mass:
393.066g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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