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102117-40-8 | Benzoic acid, 3,5-bis[(trifluoromethyl)thio]-
CAS No: 102117-40-8 Catalog No: AG0006NS MDL No:
Product Description
Catalog Number:
AG0006NS
Chemical Name:
Benzoic acid, 3,5-bis[(trifluoromethyl)thio]-
CAS Number:
102117-40-8
Molecular Formula:
C9H4F6O2S2
Molecular Weight:
322.2473
IUPAC Name:
3,5-bis(trifluoromethylsulfanyl)benzoic acid
InChI:
InChI=1S/C9H4F6O2S2/c10-8(11,12)18-5-1-4(7(16)17)2-6(3-5)19-9(13,14)15/h1-3H,(H,16,17)
InChI Key:
DURCDAJLTJWPKW-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc(c1)SC(F)(F)F)SC(F)(F)F
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.956g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.239g/mol
Monoisotopic Mass:
321.956g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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