1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

C18H16F2O2S — CID 10664448

IUPAC1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CCC2)cc1
InChIInChI=1S/C18H16F2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3
InChIKeyXIBHRRPDZXYFCM-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.46
Rot. Bonds3

About 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 10664448) has the molecular formula C18H16F2O2S and a molecular weight of 334.39 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID10664448
Molecular FormulaC18H16F2O2S
Molecular Weight334.39 g/mol
Exact Mass334.08
IUPAC Name1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CCC2)cc1
InChIInChI=1S/C18H16F2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3
InChIKeyXIBHRRPDZXYFCM-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.46
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
p-Tolyl methyl sulfone
CID 18521
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
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
((3-Phenylpropyl)sulfonyl)benzene
CID 97180

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 10664448) is 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CCC2)cc1.
What is the InChIKey of 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is XIBHRRPDZXYFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O2S/c1-23(21,22)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-17(19)18(20)11-13/h5-11H,2-4H2,1H3.
What are the key properties of 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 334.39 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 10664448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).