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88489-75-2 | Benzoic acid, 3-[[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]thio]-
CAS No: 88489-75-2 Catalog No: AG0049FR MDL No:
Product Description
Catalog Number:
AG0049FR
Chemical Name:
Benzoic acid, 3-[[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]thio]-
CAS Number:
88489-75-2
Molecular Formula:
C10H5F7O2S
Molecular Weight:
322.1993
IUPAC Name:
3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)benzoic acid
InChI:
InChI=1S/C10H5F7O2S/c11-8(9(12,13)14,10(15,16)17)20-6-3-1-2-5(4-6)7(18)19/h1-4H,(H,18,19)
InChI Key:
HBRQYGXBPMKMHH-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)SC(C(F)(F)F)(C(F)(F)F)F
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.99g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.197g/mol
Monoisotopic Mass:
321.99g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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