3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide

C17H14F6O4S2 — CID 21044708

IUPAC3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide
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/C17H14F6O4S2/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/h5-6H,1-4H3
InChIKeySYURDUCZQOIMTN-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.41
Rot. Bonds2

About 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide

3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide (PubChem CID 21044708) has the molecular formula C17H14F6O4S2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide
PubChem CID21044708
Molecular FormulaC17H14F6O4S2
Molecular Weight460.42 g/mol
Exact Mass460.02
IUPAC Name3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide
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/C17H14F6O4S2/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/h5-6H,1-4H3
InChIKeySYURDUCZQOIMTN-UHFFFAOYSA-N
XLogP4.41
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide with MolForge

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Related Compounds

3-[2-(2,5-Dimethyl-1-oxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1-oxide
CID 21044709
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide?
The IUPAC name of 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide (CID 21044708) is 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide?
The canonical SMILES for 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide 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-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide?
The InChIKey is SYURDUCZQOIMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O4S2/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/h5-6H,1-4H3.
What are the key properties of 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide?
3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide has a molecular weight of 460.42 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1,1-dioxothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-dimethylthiophene 1,1-dioxide is sourced from PubChem (CID 21044708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).