2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

C18H16ClFO2S — CID 10784091

IUPAC2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1
InChIInChI=1S/C18H16ClFO2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-18(20)17(19)11-13/h5-11H,2-4H2,1H3
InChIKeyFZTFVTPDNMGBRL-UHFFFAOYSA-N
MW350.84 g/mol
LogP4.98
Rot. Bonds3

About 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 10784091) has the molecular formula C18H16ClFO2S and a molecular weight of 350.84 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID10784091
Molecular FormulaC18H16ClFO2S
Molecular Weight350.84 g/mol
Exact Mass350.05
IUPAC Name2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1
InChIInChI=1S/C18H16ClFO2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-18(20)17(19)11-13/h5-11H,2-4H2,1H3
InChIKeyFZTFVTPDNMGBRL-UHFFFAOYSA-N
XLogP4.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 54.98
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 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 10784091) is 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CCC2)cc1.
What is the InChIKey of 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is FZTFVTPDNMGBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-18(20)17(19)11-13/h5-11H,2-4H2,1H3.
What are the key properties of 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 350.84 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 10784091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).