1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone

C15H9F3O3S — CID 71712775

IUPAC1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)-c1cc(OC(F)(F)F)ccc1S2=O
InChIInChI=1S/C15H9F3O3S/c1-8(19)9-2-4-13-11(6-9)12-7-10(21-15(16,17)18)3-5-14(12)22(13)20/h2-7H,1H3
InChIKeyPFHHQRQHBNQGNJ-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.93
Rot. Bonds2

About 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone

1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone (PubChem CID 71712775) has the molecular formula C15H9F3O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone
PubChem CID71712775
Molecular FormulaC15H9F3O3S
Molecular Weight326.30 g/mol
Exact Mass326.02
IUPAC Name1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)-c1cc(OC(F)(F)F)ccc1S2=O
InChIInChI=1S/C15H9F3O3S/c1-8(19)9-2-4-13-11(6-9)12-7-10(21-15(16,17)18)3-5-14(12)22(13)20/h2-7H,1H3
InChIKeyPFHHQRQHBNQGNJ-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826
N-(3-acetylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31688238
CID 59303798
CID 59303798
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772

Frequently Asked Questions

What is the IUPAC name of 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone (CID 71712775) is 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone is CC(=O)c1ccc2c(c1)-c1cc(OC(F)(F)F)ccc1S2=O.
What is the InChIKey of 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone?
The InChIKey is PFHHQRQHBNQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O3S/c1-8(19)9-2-4-13-11(6-9)12-7-10(21-15(16,17)18)3-5-14(12)22(13)20/h2-7H,1H3.
What are the key properties of 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone?
1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone has a molecular weight of 326.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-oxo-8-(trifluoromethoxy)dibenzothiophen-2-yl]ethanone is sourced from PubChem (CID 71712775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).