[10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C22H2F10O2S3 — CID 102424314

IUPAC[10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1cc2sc3cc(C(=O)c4c(F)c(F)c(F)c(F)c4F)sc3c2s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H2F10O2S3/c23-9-7(10(24)14(28)17(31)13(9)27)19(33)3-1-5-21(36-3)22-6(35-5)2-4(37-22)20(34)8-11(25)15(29)18(32)16(30)12(8)26/h1-2H
InChIKeyLKPPWWBZCIXHPJ-UHFFFAOYSA-N
MW584.44 g/mol
LogP8.03
Rot. Bonds4

About [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 102424314) has the molecular formula C22H2F10O2S3 and a molecular weight of 584.44 g/mol. Its IUPAC name is [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID102424314
Molecular FormulaC22H2F10O2S3
Molecular Weight584.44 g/mol
Exact Mass583.91
IUPAC Name[10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1cc2sc3cc(C(=O)c4c(F)c(F)c(F)c(F)c4F)sc3c2s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H2F10O2S3/c23-9-7(10(24)14(28)17(31)13(9)27)19(33)3-1-5-21(36-3)22-6(35-5)2-4(37-22)20(34)8-11(25)15(29)18(32)16(30)12(8)26/h1-2H
InChIKeyLKPPWWBZCIXHPJ-UHFFFAOYSA-N
XLogP8.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.44
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 102424314) is [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1cc2sc3cc(C(=O)c4c(F)c(F)c(F)c(F)c4F)sc3c2s1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is LKPPWWBZCIXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H2F10O2S3/c23-9-7(10(24)14(28)17(31)13(9)27)19(33)3-1-5-21(36-3)22-6(35-5)2-4(37-22)20(34)8-11(25)15(29)18(32)16(30)12(8)26/h1-2H.
What are the key properties of [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 584.44 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,3,4,5,6-pentafluorobenzoyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 102424314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).