1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

C18H15F3O2S — CID 10641720

IUPAC1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3cc(F)c(F)c(F)c3)CCC2)cc1
InChIInChI=1S/C18H15F3O2S/c1-24(22,23)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(19)18(21)17(20)10-12/h5-10H,2-4H2,1H3
InChIKeyGHCHZMHSALGQFQ-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.60
Rot. Bonds3

About 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 10641720) has the molecular formula C18H15F3O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID10641720
Molecular FormulaC18H15F3O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3cc(F)c(F)c(F)c3)CCC2)cc1
InChIInChI=1S/C18H15F3O2S/c1-24(22,23)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(19)18(21)17(20)10-12/h5-10H,2-4H2,1H3
InChIKeyGHCHZMHSALGQFQ-UHFFFAOYSA-N
XLogP4.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 10641720) is 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is CS(=O)(=O)c1ccc(C2=C(c3cc(F)c(F)c(F)c3)CCC2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is GHCHZMHSALGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2S/c1-24(22,23)13-7-5-11(6-8-13)14-3-2-4-15(14)12-9-16(19)18(21)17(20)10-12/h5-10H,2-4H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 352.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 10641720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).