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

C37H26F12O9S4 — CID 139069760

IUPACbis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one
SMILESCC(C)=O.Cc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C17H10F6O4S2.C3H6O/c2*1-5-7(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;1-3(2)4/h2*3-4H,1-2H3,(H,24,25)(H,26,27);1-2H3
InChIKeyRWKBCAZEPYRBKK-UHFFFAOYSA-N
MW970.85 g/mol
LogP11.90
Rot. Bonds8

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

bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one (PubChem CID 139069760) has the molecular formula C37H26F12O9S4 and a molecular weight of 970.85 g/mol. Its IUPAC name is bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one.

Molecular Properties

Compound Namebis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one
PubChem CID139069760
Molecular FormulaC37H26F12O9S4
Molecular Weight970.85 g/mol
Exact Mass970.03
IUPAC Namebis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one
SMILESCC(C)=O.Cc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C17H10F6O4S2.C3H6O/c2*1-5-7(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;1-3(2)4/h2*3-4H,1-2H3,(H,24,25)(H,26,27);1-2H3
InChIKeyRWKBCAZEPYRBKK-UHFFFAOYSA-N
XLogP11.90
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.85
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one?
The IUPAC name of bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one (CID 139069760) is bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one.
What is the SMILES notation for bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one?
The canonical SMILES for bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one is CC(C)=O.Cc1sc(C(=O)O)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F.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 bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one?
The InChIKey is RWKBCAZEPYRBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H10F6O4S2.C3H6O/c2*1-5-7(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;1-3(2)4/h2*3-4H,1-2H3,(H,24,25)(H,26,27);1-2H3.
What are the key properties of bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one?
bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one has a molecular weight of 970.85 g/mol, XLogP of 11.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid);propan-2-one is sourced from PubChem (CID 139069760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).