2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide

C25H18F6O4S2 — CID 118477641

IUPAC2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide
SMILESCCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4ccccc43)C(F)(F)C(F)(F)C2(F)F)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H18F6O4S2/c1-3-15-19(13-9-5-7-11-17(13)36(15,32)33)21-22(24(28,29)25(30,31)23(21,26)27)20-14-10-6-8-12-18(14)37(34,35)16(20)4-2/h5-12H,3-4H2,1-2H3
InChIKeyDWQHPBJTKNXWJR-UHFFFAOYSA-N
MW560.54 g/mol
LogP6.42
Rot. Bonds4

About 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide

2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide (PubChem CID 118477641) has the molecular formula C25H18F6O4S2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide
PubChem CID118477641
Molecular FormulaC25H18F6O4S2
Molecular Weight560.54 g/mol
Exact Mass560.06
IUPAC Name2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide
SMILESCCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4ccccc43)C(F)(F)C(F)(F)C2(F)F)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H18F6O4S2/c1-3-15-19(13-9-5-7-11-17(13)36(15,32)33)21-22(24(28,29)25(30,31)23(21,26)27)20-14-10-6-8-12-18(14)37(34,35)16(20)4-2/h5-12H,3-4H2,1-2H3
InChIKeyDWQHPBJTKNXWJR-UHFFFAOYSA-N
XLogP6.42
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide (CID 118477641) is 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide is CCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4ccccc43)C(F)(F)C(F)(F)C2(F)F)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide?
The InChIKey is DWQHPBJTKNXWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6O4S2/c1-3-15-19(13-9-5-7-11-17(13)36(15,32)33)21-22(24(28,29)25(30,31)23(21,26)27)20-14-10-6-8-12-18(14)37(34,35)16(20)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide?
2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide has a molecular weight of 560.54 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-(2-ethyl-1,1-dioxo-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 118477641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).