1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene

C20H19F3O2S — CID 10339727

IUPAC1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CF)(CF)C2)cc1
InChIInChI=1S/C20H19F3O2S/c1-26(24,25)17-8-4-15(5-9-17)19-11-20(12-21,13-22)10-18(19)14-2-6-16(23)7-3-14/h2-9H,10-13H2,1H3
InChIKeyJWSZCVWFUJUURI-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.86
Rot. Bonds5

About 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene

1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene (PubChem CID 10339727) has the molecular formula C20H19F3O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene
PubChem CID10339727
Molecular FormulaC20H19F3O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CF)(CF)C2)cc1
InChIInChI=1S/C20H19F3O2S/c1-26(24,25)17-8-4-15(5-9-17)19-11-20(12-21,13-22)10-18(19)14-2-6-16(23)7-3-14/h2-9H,10-13H2,1H3
InChIKeyJWSZCVWFUJUURI-UHFFFAOYSA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

SC-57666
CID 443373
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
4-[2-(4-Fluorophenyl)cyclopenten-1-yl]benzenesulfonamide
CID 9836619
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
1-[2-(3-Chloro-4-fluorophenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10784091
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
Ditosylmethane
CID 275690
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
The IUPAC name of 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene (CID 10339727) is 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
The canonical SMILES for 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CF)(CF)C2)cc1.
What is the InChIKey of 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
The InChIKey is JWSZCVWFUJUURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2S/c1-26(24,25)17-8-4-15(5-9-17)19-11-20(12-21,13-22)10-18(19)14-2-6-16(23)7-3-14/h2-9H,10-13H2,1H3.
What are the key properties of 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene has a molecular weight of 380.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(fluoromethyl)-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene is sourced from PubChem (CID 10339727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).