1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione

C21H2F6O6S3 — CID 59601117

IUPAC1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2cc(-c3sc(-c4cc5c(s4)C(=O)C(F)(F)C5=O)c4c3C(=O)C(F)(F)C4=O)sc2C(=O)C1(F)F
InChIInChI=1S/C21H2F6O6S3/c22-19(23)13(28)3-1-5(34-9(3)17(19)32)11-7-8(16(31)21(26,27)15(7)30)12(36-11)6-2-4-10(35-6)18(33)20(24,25)14(4)29/h1-2H
InChIKeyOJWRGSGJLJYLCQ-UHFFFAOYSA-N
MW560.43 g/mol
LogP5.25
Rot. Bonds2

About 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione

1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione (PubChem CID 59601117) has the molecular formula C21H2F6O6S3 and a molecular weight of 560.43 g/mol. Its IUPAC name is 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione
PubChem CID59601117
Molecular FormulaC21H2F6O6S3
Molecular Weight560.43 g/mol
Exact Mass559.89
IUPAC Name1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2cc(-c3sc(-c4cc5c(s4)C(=O)C(F)(F)C5=O)c4c3C(=O)C(F)(F)C4=O)sc2C(=O)C1(F)F
InChIInChI=1S/C21H2F6O6S3/c22-19(23)13(28)3-1-5(34-9(3)17(19)32)11-7-8(16(31)21(26,27)15(7)30)12(36-11)6-2-4-10(35-6)18(33)20(24,25)14(4)29/h1-2H
InChIKeyOJWRGSGJLJYLCQ-UHFFFAOYSA-N
XLogP5.25
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione (CID 59601117) is 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione is O=C1c2cc(-c3sc(-c4cc5c(s4)C(=O)C(F)(F)C5=O)c4c3C(=O)C(F)(F)C4=O)sc2C(=O)C1(F)F.
What is the InChIKey of 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The InChIKey is OJWRGSGJLJYLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H2F6O6S3/c22-19(23)13(28)3-1-5(34-9(3)17(19)32)11-7-8(16(31)21(26,27)15(7)30)12(36-11)6-2-4-10(35-6)18(33)20(24,25)14(4)29/h1-2H.
What are the key properties of 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione has a molecular weight of 560.43 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59601117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).