4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid

C39H26F6O8S2 — CID 118477638

IUPAC4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid
SMILESCCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5ccc(C(=O)O)cc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccc(OC=O)cc3)cc2S1(=O)=O
InChIInChI=1S/C39H26F6O8S2/c1-3-28-32(26-15-11-23(17-30(26)54(28,49)50)20-5-7-22(8-6-20)36(47)48)34-35(38(42,43)39(44,45)37(34,40)41)33-27-16-12-24(18-31(27)55(51,52)29(33)4-2)21-9-13-25(14-10-21)53-19-46/h5-19H,3-4H2,1-2H3,(H,47,48)
InChIKeyYHDWLQBKYQJLEK-UHFFFAOYSA-N
MW800.75 g/mol
LogP8.99
Rot. Bonds9

About 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid

4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid (PubChem CID 118477638) has the molecular formula C39H26F6O8S2 and a molecular weight of 800.75 g/mol. Its IUPAC name is 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid
PubChem CID118477638
Molecular FormulaC39H26F6O8S2
Molecular Weight800.75 g/mol
Exact Mass800.10
IUPAC Name4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid
SMILESCCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5ccc(C(=O)O)cc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccc(OC=O)cc3)cc2S1(=O)=O
InChIInChI=1S/C39H26F6O8S2/c1-3-28-32(26-15-11-23(17-30(26)54(28,49)50)20-5-7-22(8-6-20)36(47)48)34-35(38(42,43)39(44,45)37(34,40)41)33-27-16-12-24(18-31(27)55(51,52)29(33)4-2)21-9-13-25(14-10-21)53-19-46/h5-19H,3-4H2,1-2H3,(H,47,48)
InChIKeyYHDWLQBKYQJLEK-UHFFFAOYSA-N
XLogP8.99
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.75
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid?
The IUPAC name of 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid (CID 118477638) is 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid.
What is the SMILES notation for 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid?
The canonical SMILES for 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid is CCC1=C(C2=C(C3=C(CC)S(=O)(=O)c4cc(-c5ccc(C(=O)O)cc5)ccc43)C(F)(F)C(F)(F)C2(F)F)c2ccc(-c3ccc(OC=O)cc3)cc2S1(=O)=O.
What is the InChIKey of 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid?
The InChIKey is YHDWLQBKYQJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6O8S2/c1-3-28-32(26-15-11-23(17-30(26)54(28,49)50)20-5-7-22(8-6-20)36(47)48)34-35(38(42,43)39(44,45)37(34,40)41)33-27-16-12-24(18-31(27)55(51,52)29(33)4-2)21-9-13-25(14-10-21)53-19-46/h5-19H,3-4H2,1-2H3,(H,47,48).
What are the key properties of 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid?
4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid has a molecular weight of 800.75 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[2-[2-ethyl-6-(4-formyloxyphenyl)-1,1-dioxo-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzoic acid is sourced from PubChem (CID 118477638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).