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

C17H10F6O4S2 — CID 102076934

IUPAC4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H10F6O4S2/c1-5-7(3-9(28-5)13(24)25)11-12(8-4-10(14(26)27)29-6(8)2)16(20,21)17(22,23)15(11,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27)
InChIKeyIMOLFLXWIUQUFC-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.65
Rot. Bonds4

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

4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (PubChem CID 102076934) has the molecular formula C17H10F6O4S2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
PubChem CID102076934
Molecular FormulaC17H10F6O4S2
Molecular Weight456.39 g/mol
Exact Mass455.99
IUPAC Name4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H10F6O4S2/c1-5-7(3-9(28-5)13(24)25)11-12(8-4-10(14(26)27)29-6(8)2)16(20,21)17(22,23)15(11,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27)
InChIKeyIMOLFLXWIUQUFC-UHFFFAOYSA-N
XLogP5.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.65
H-Bond Donors ≤ 52
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 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (CID 102076934) is 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is IMOLFLXWIUQUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O4S2/c1-5-7(3-9(28-5)13(24)25)11-12(8-4-10(14(26)27)29-6(8)2)16(20,21)17(22,23)15(11,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 456.39 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102076934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).