Free Chemical Databases
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[Synonyms]
NSC80397
1,3-Hexanedione, 1-benzo[b]thien-3-yl-4,4,5,5,6,6,6-heptafluoro-
362-57-2
[Structure]
[ Properties Computed from Structure]
Molecular Weight 372.258002 [g/mol] Molecular Formula C14H7F7O2S XLogP 5.1 H-Bond Donor 0 H-Bond Acceptor 9 Rotatable Bond Count 5 Tautomer Count 3 Exact Mass 372.005498 MonoIsotopic Mass 372.005498 Topological Polar Surface Area 34.1 Heavy Atom Count 24 Formal Charge 0 Complexity 518 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 1-(1-benzothiophen-3-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI: InChI=1/C14H7F7O2S/c15-12(16,13(17,18)14(19,
20)21)11(23)5-9(22)8-6-24-10-4-2-1-3-7(8)10/h1-4,6H,5H2
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