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Home > Fluorides > 954562-94-8
954562-94-8 | 4-?[(2,?2,?2-?Trifluoroethyl)?thio]?-benzoic acid
CAS No: 954562-94-8 Catalog No: AG01F05V MDL No:
Product Description
Catalog Number:
AG01F05V
Chemical Name:
4-?[(2,?2,?2-?Trifluoroethyl)?thio]?-benzoic acid
CAS Number:
954562-94-8
Molecular Formula:
C9H7F3O2S
Molecular Weight:
236.2109
IUPAC Name:
4-(2,2,2-trifluoroethylsulfanyl)benzoic acid
InChI:
InChI=1S/C9H7F3O2S/c10-9(11,12)5-15-7-3-1-6(2-4-7)8(13)14/h1-4H,5H2,(H,13,14)
InChI Key:
IKJKYBFMLUSQDC-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)SCC(F)(F)F
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.012g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.208g/mol
Monoisotopic Mass:
236.012g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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