[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]-phenylmethanone

C22H7F5O2S3 — CID 102424315

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]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2sc3cc(C(=O)c4c(F)c(F)c(F)c(F)c4F)sc3c2s1
InChIInChI=1S/C22H7F5O2S3/c23-14-13(15(24)17(26)18(27)16(14)25)20(29)10-7-12-22(32-10)21-11(30-12)6-9(31-21)19(28)8-4-2-1-3-5-8/h1-7H
InChIKeyIREXXUDQDUEWNP-UHFFFAOYSA-N
MW494.49 g/mol
LogP7.34
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]-phenylmethanone

[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]-phenylmethanone (PubChem CID 102424315) has the molecular formula C22H7F5O2S3 and a molecular weight of 494.49 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]-phenylmethanone.

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]-phenylmethanone
PubChem CID102424315
Molecular FormulaC22H7F5O2S3
Molecular Weight494.49 g/mol
Exact Mass493.95
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]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2sc3cc(C(=O)c4c(F)c(F)c(F)c(F)c4F)sc3c2s1
InChIInChI=1S/C22H7F5O2S3/c23-14-13(15(24)17(26)18(27)16(14)25)20(29)10-7-12-22(32-10)21-11(30-12)6-9(31-21)19(28)8-4-2-1-3-5-8/h1-7H
InChIKeyIREXXUDQDUEWNP-UHFFFAOYSA-N
XLogP7.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 57.34
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]-phenylmethanone?
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]-phenylmethanone (CID 102424315) 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]-phenylmethanone.
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]-phenylmethanone?
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]-phenylmethanone is O=C(c1ccccc1)c1cc2sc3cc(C(=O)c4c(F)c(F)c(F)c(F)c4F)sc3c2s1.
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]-phenylmethanone?
The InChIKey is IREXXUDQDUEWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H7F5O2S3/c23-14-13(15(24)17(26)18(27)16(14)25)20(29)10-7-12-22(32-10)21-11(30-12)6-9(31-21)19(28)8-4-2-1-3-5-8/h1-7H.
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]-phenylmethanone?
[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]-phenylmethanone has a molecular weight of 494.49 g/mol, XLogP of 7.34, 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]-phenylmethanone is sourced from PubChem (CID 102424315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).