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

C17H10F10O4S2 — CID 102312787

IUPAC4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C(F)(F)C(F)(c1cc(C(=O)O)sc1C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10F10O4S2/c1-5-7(3-9(32-5)11(28)29)13(18,15(21,22)16(23,24)17(25,26)27)14(19,20)8-4-10(12(30)31)33-6(8)2/h3-4H,1-2H3,(H,28,29)(H,30,31)
InChIKeySYCNRLKYKAELTJ-UHFFFAOYSA-N
MW532.38 g/mol
LogP6.61
Rot. Bonds7

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

4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid (PubChem CID 102312787) has the molecular formula C17H10F10O4S2 and a molecular weight of 532.38 g/mol. Its IUPAC name is 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid
PubChem CID102312787
Molecular FormulaC17H10F10O4S2
Molecular Weight532.38 g/mol
Exact Mass531.99
IUPAC Name4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C(F)(F)C(F)(c1cc(C(=O)O)sc1C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10F10O4S2/c1-5-7(3-9(32-5)11(28)29)13(18,15(21,22)16(23,24)17(25,26)27)14(19,20)8-4-10(12(30)31)33-6(8)2/h3-4H,1-2H3,(H,28,29)(H,30,31)
InChIKeySYCNRLKYKAELTJ-UHFFFAOYSA-N
XLogP6.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.38
LogP ≤ 56.61
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-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid (CID 102312787) is 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1C(F)(F)C(F)(c1cc(C(=O)O)sc1C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is SYCNRLKYKAELTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F10O4S2/c1-5-7(3-9(32-5)11(28)29)13(18,15(21,22)16(23,24)17(25,26)27)14(19,20)8-4-10(12(30)31)33-6(8)2/h3-4H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid?
4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 532.38 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102312787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).