1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone

C21H8F8O2S — CID 102099610

IUPAC1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone
SMILESCC(=O)c1c(F)c(F)c(Sc2c(F)c(F)c(C(=O)c3ccccc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H8F8O2S/c1-7(30)9-11(22)15(26)20(16(27)12(9)23)32-21-17(28)13(24)10(14(25)18(21)29)19(31)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKBFLSTHJKLDSHI-UHFFFAOYSA-N
MW476.34 g/mol
LogP6.38
Rot. Bonds5

About 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone

1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone (PubChem CID 102099610) has the molecular formula C21H8F8O2S and a molecular weight of 476.34 g/mol. Its IUPAC name is 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone
PubChem CID102099610
Molecular FormulaC21H8F8O2S
Molecular Weight476.34 g/mol
Exact Mass476.01
IUPAC Name1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone
SMILESCC(=O)c1c(F)c(F)c(Sc2c(F)c(F)c(C(=O)c3ccccc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H8F8O2S/c1-7(30)9-11(22)15(26)20(16(27)12(9)23)32-21-17(28)13(24)10(14(25)18(21)29)19(31)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKBFLSTHJKLDSHI-UHFFFAOYSA-N
XLogP6.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.34
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
CID 173404741
CID 173404741
acetic acid;diphenylmethanone;hydrate
CID 161284686
2,2-dimethylpropane;diphenylmethanone
CID 159191976
1-(2-acetyl-3-benzoylphenyl)ethanone
CID 19898396
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane
CID 158257882
1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 18719873
[4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone
CID 51066147
lithium 1-phenylethanone
CID 22269591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone?
The IUPAC name of 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone (CID 102099610) is 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone?
The canonical SMILES for 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone is CC(=O)c1c(F)c(F)c(Sc2c(F)c(F)c(C(=O)c3ccccc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone?
The InChIKey is KBFLSTHJKLDSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F8O2S/c1-7(30)9-11(22)15(26)20(16(27)12(9)23)32-21-17(28)13(24)10(14(25)18(21)29)19(31)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone?
1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone has a molecular weight of 476.34 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone is sourced from PubChem (CID 102099610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).