2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene

C20H19F3O3S — CID 22917725

IUPAC2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)ccc1C(F)(F)F
InChIInChI=1S/C20H19F3O3S/c1-26-19-12-14(8-11-18(19)20(21,22)23)17-5-3-4-16(17)13-6-9-15(10-7-13)27(2,24)25/h6-12H,3-5H2,1-2H3
InChIKeyPNJQPUFLJRHWEZ-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.21
Rot. Bonds4

About 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene

2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene (PubChem CID 22917725) has the molecular formula C20H19F3O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene
PubChem CID22917725
Molecular FormulaC20H19F3O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene
SMILESCOc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)ccc1C(F)(F)F
InChIInChI=1S/C20H19F3O3S/c1-26-19-12-14(8-11-18(19)20(21,22)23)17-5-3-4-16(17)13-6-9-15(10-7-13)27(2,24)25/h6-12H,3-5H2,1-2H3
InChIKeyPNJQPUFLJRHWEZ-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene (CID 22917725) is 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene is COc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)ccc1C(F)(F)F.
What is the InChIKey of 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene?
The InChIKey is PNJQPUFLJRHWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3S/c1-26-19-12-14(8-11-18(19)20(21,22)23)17-5-3-4-16(17)13-6-9-15(10-7-13)27(2,24)25/h6-12H,3-5H2,1-2H3.
What are the key properties of 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene?
2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene has a molecular weight of 396.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 22917725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).