1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene

C20H15F7O2S — CID 10095369

IUPAC1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(F)(F)F)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H15F7O2S/c1-30(28,29)15-8-4-13(5-9-15)17-11-18(19(22,23)24,20(25,26)27)10-16(17)12-2-6-14(21)7-3-12/h2-9H,10-11H2,1H3
InChIKeyUSCBGKVVARTODT-UHFFFAOYSA-N
MW452.39 g/mol
LogP6.04
Rot. Bonds3

About 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene

1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene (PubChem CID 10095369) has the molecular formula C20H15F7O2S and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene
PubChem CID10095369
Molecular FormulaC20H15F7O2S
Molecular Weight452.39 g/mol
Exact Mass452.07
IUPAC Name1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(F)(F)F)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H15F7O2S/c1-30(28,29)15-8-4-13(5-9-15)17-11-18(19(22,23)24,20(25,26)27)10-16(17)12-2-6-14(21)7-3-12/h2-9H,10-11H2,1H3
InChIKeyUSCBGKVVARTODT-UHFFFAOYSA-N
XLogP6.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene (CID 10095369) is 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(F)(F)F)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene?
The InChIKey is USCBGKVVARTODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7O2S/c1-30(28,29)15-8-4-13(5-9-15)17-11-18(19(22,23)24,20(25,26)27)10-16(17)12-2-6-14(21)7-3-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene?
1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene has a molecular weight of 452.39 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 10095369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).