1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone

C21H11F5OS — CID 7467328

IUPAC1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone
SMILESO=C(CSc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C21H11F5OS/c22-16-17(23)19(25)21(20(26)18(16)24)28-9-15(27)12-6-5-11-7-10-3-1-2-4-13(10)14(11)8-12/h1-6,8H,7,9H2
InChIKeyYNBSPQWZCYIEOD-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.93
Rot. Bonds4

About 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone

1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone (PubChem CID 7467328) has the molecular formula C21H11F5OS and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone
PubChem CID7467328
Molecular FormulaC21H11F5OS
Molecular Weight406.38 g/mol
Exact Mass406.05
IUPAC Name1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone
SMILESO=C(CSc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C21H11F5OS/c22-16-17(23)19(25)21(20(26)18(16)24)28-9-15(27)12-6-5-11-7-10-3-1-2-4-13(10)14(11)8-12/h1-6,8H,7,9H2
InChIKeyYNBSPQWZCYIEOD-UHFFFAOYSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9108642
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CID 2383043
1-(9H-fluoren-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17449969
2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
CID 2420704
1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132820
1-(9H-fluoren-2-yl)-3-phenylpropane-1,3-dione
CID 132527641
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(9H-fluoren-3-yl)ethanone
CID 7416807
1-(9H-fluoren-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7225565
N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1326310
N'-methyl-9H-fluorene-3-carbohydrazide
CID 174829565
1-[2-(9H-fluoren-3-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 39040310
2-bromo-1-(9H-fluoren-3-yl)butan-1-one
CID 55182930

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone?
The IUPAC name of 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone (CID 7467328) is 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone?
The canonical SMILES for 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone is O=C(CSc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone?
The InChIKey is YNBSPQWZCYIEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5OS/c22-16-17(23)19(25)21(20(26)18(16)24)28-9-15(27)12-6-5-11-7-10-3-1-2-4-13(10)14(11)8-12/h1-6,8H,7,9H2.
What are the key properties of 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone?
1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone has a molecular weight of 406.38 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone is sourced from PubChem (CID 7467328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).