5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid

C15H8F6O2S2 — CID 163589885

IUPAC5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCC1=C(c2csc(-c3ccc(C(=O)O)s3)c2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H8F6O2S2/c1-6-11(14(18,19)15(20,21)13(6,16)17)7-4-10(24-5-7)8-2-3-9(25-8)12(22)23/h2-5H,1H3,(H,22,23)
InChIKeyGOPPRJHDKFZHDM-UHFFFAOYSA-N
MW398.35 g/mol
LogP5.87
Rot. Bonds3

About 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid

5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 163589885) has the molecular formula C15H8F6O2S2 and a molecular weight of 398.35 g/mol. Its IUPAC name is 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID163589885
Molecular FormulaC15H8F6O2S2
Molecular Weight398.35 g/mol
Exact Mass397.99
IUPAC Name5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCC1=C(c2csc(-c3ccc(C(=O)O)s3)c2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H8F6O2S2/c1-6-11(14(18,19)15(20,21)13(6,16)17)7-4-10(24-5-7)8-2-3-9(25-8)12(22)23/h2-5H,1H3,(H,22,23)
InChIKeyGOPPRJHDKFZHDM-UHFFFAOYSA-N
XLogP5.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid (CID 163589885) is 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid is CC1=C(c2csc(-c3ccc(C(=O)O)s3)c2)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is GOPPRJHDKFZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O2S2/c1-6-11(14(18,19)15(20,21)13(6,16)17)7-4-10(24-5-7)8-2-3-9(25-8)12(22)23/h2-5H,1H3,(H,22,23).
What are the key properties of 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid?
5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 398.35 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3,4,4,5,5-hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 163589885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).