4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid

C19H14F6O4S4 — CID 15363858

IUPAC4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid
SMILESCCSc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2SCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H14F6O4S4/c1-3-30-15-7(5-9(32-15)13(26)27)11-12(18(22,23)19(24,25)17(11,20)21)8-6-10(14(28)29)33-16(8)31-4-2/h5-6H,3-4H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyFYBNWHJQWUPHIL-UHFFFAOYSA-N
MW548.57 g/mol
LogP7.26
Rot. Bonds8

About 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid

4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid (PubChem CID 15363858) has the molecular formula C19H14F6O4S4 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid
PubChem CID15363858
Molecular FormulaC19H14F6O4S4
Molecular Weight548.57 g/mol
Exact Mass547.97
IUPAC Name4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid
SMILESCCSc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2SCC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H14F6O4S4/c1-3-30-15-7(5-9(32-15)13(26)27)11-12(18(22,23)19(24,25)17(11,20)21)8-6-10(14(28)29)33-16(8)31-4-2/h5-6H,3-4H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyFYBNWHJQWUPHIL-UHFFFAOYSA-N
XLogP7.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid (CID 15363858) is 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid is CCSc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2SCC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid?
The InChIKey is FYBNWHJQWUPHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4S4/c1-3-30-15-7(5-9(32-15)13(26)27)11-12(18(22,23)19(24,25)17(11,20)21)8-6-10(14(28)29)33-16(8)31-4-2/h5-6H,3-4H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid?
4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid has a molecular weight of 548.57 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-carboxy-2-ethylsulfanylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-ethylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 15363858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).