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

C17H10F6O4S2 — CID 101483403

IUPAC3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(C2=C(c3cc(C)sc3C(=O)O)C(F)(F)C(F)(F)C2(F)F)c(C(=O)O)s1
InChIInChI=1S/C17H10F6O4S2/c1-5-3-7(11(28-5)13(24)25)9-10(8-4-6(2)29-12(8)14(26)27)16(20,21)17(22,23)15(9,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27)
InChIKeyZNWNMINNJDVJLR-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.65
Rot. Bonds4

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

3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (PubChem CID 101483403) has the molecular formula C17H10F6O4S2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
PubChem CID101483403
Molecular FormulaC17H10F6O4S2
Molecular Weight456.39 g/mol
Exact Mass455.99
IUPAC Name3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(C2=C(c3cc(C)sc3C(=O)O)C(F)(F)C(F)(F)C2(F)F)c(C(=O)O)s1
InChIInChI=1S/C17H10F6O4S2/c1-5-3-7(11(28-5)13(24)25)9-10(8-4-6(2)29-12(8)14(26)27)16(20,21)17(22,23)15(9,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27)
InChIKeyZNWNMINNJDVJLR-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 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (CID 101483403) is 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is Cc1cc(C2=C(c3cc(C)sc3C(=O)O)C(F)(F)C(F)(F)C2(F)F)c(C(=O)O)s1.
What is the InChIKey of 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is ZNWNMINNJDVJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O4S2/c1-5-3-7(11(28-5)13(24)25)9-10(8-4-6(2)29-12(8)14(26)27)16(20,21)17(22,23)15(9,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
3-[2-(2-carboxy-5-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 3-[2-(2-carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 101483403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).