4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid

C17H10F6O3S2 — CID 102099730

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C=O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H10F6O3S2/c1-6-9(3-8(5-24)27-6)12-13(10-4-11(14(25)26)28-7(10)2)16(20,21)17(22,23)15(12,18)19/h3-5H,1-2H3,(H,25,26)
InChIKeyXHXLNGKNWYGPNV-UHFFFAOYSA-N
MW440.39 g/mol
LogP5.77
Rot. Bonds4

About 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid

4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (PubChem CID 102099730) has the molecular formula C17H10F6O3S2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
PubChem CID102099730
Molecular FormulaC17H10F6O3S2
Molecular Weight440.39 g/mol
Exact Mass440.00
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C=O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H10F6O3S2/c1-6-9(3-8(5-24)27-6)12-13(10-4-11(14(25)26)28-7(10)2)16(20,21)17(22,23)15(12,18)19/h3-5H,1-2H3,(H,25,26)
InChIKeyXHXLNGKNWYGPNV-UHFFFAOYSA-N
XLogP5.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (CID 102099730) is 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C=O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is XHXLNGKNWYGPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O3S2/c1-6-9(3-8(5-24)27-6)12-13(10-4-11(14(25)26)28-7(10)2)16(20,21)17(22,23)15(12,18)19/h3-5H,1-2H3,(H,25,26).
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 440.39 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102099730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).