3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene

C17H18F6O4S2 — CID 154538197

IUPAC3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene
SMILESCC1=CC(C2=C(C3=C(C)S(O)(O)C(C)=C3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1(O)O
InChIInChI=1S/C17H18F6O4S2/c1-7-5-11(9(3)28(7,24)25)13-14(12-6-8(2)29(26,27)10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6,24-27H,1-4H3
InChIKeyPSOZUWIIVPKWAX-UHFFFAOYSA-N
MW464.45 g/mol
LogP7.09
Rot. Bonds2

About 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene

3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene (PubChem CID 154538197) has the molecular formula C17H18F6O4S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene
PubChem CID154538197
Molecular FormulaC17H18F6O4S2
Molecular Weight464.45 g/mol
Exact Mass464.06
IUPAC Name3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene
SMILESCC1=CC(C2=C(C3=C(C)S(O)(O)C(C)=C3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1(O)O
InChIInChI=1S/C17H18F6O4S2/c1-7-5-11(9(3)28(7,24)25)13-14(12-6-8(2)29(26,27)10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6,24-27H,1-4H3
InChIKeyPSOZUWIIVPKWAX-UHFFFAOYSA-N
XLogP7.09
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 57.09
H-Bond Donors ≤ 54
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-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene?
The IUPAC name of 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene (CID 154538197) is 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene.
What is the SMILES notation for 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene?
The canonical SMILES for 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene is CC1=CC(C2=C(C3=C(C)S(O)(O)C(C)=C3)C(F)(F)C(F)(F)C2(F)F)=C(C)S1(O)O.
What is the InChIKey of 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene?
The InChIKey is PSOZUWIIVPKWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O4S2/c1-7-5-11(9(3)28(7,24)25)13-14(12-6-8(2)29(26,27)10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6,24-27H,1-4H3.
What are the key properties of 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene?
3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene has a molecular weight of 464.45 g/mol, XLogP of 7.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dihydroxy-2,5-dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dihydroxy-2,5-dimethylthiophene is sourced from PubChem (CID 154538197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).