1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene

C18H13BrF2O2S — CID 22746699

IUPAC1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)c(C2=CCC=C2c2ccc(Br)cc2)cc1F
InChIInChI=1S/C18H13BrF2O2S/c1-24(22,23)18-10-16(20)15(9-17(18)21)14-4-2-3-13(14)11-5-7-12(19)8-6-11/h3-10H,2H2,1H3
InChIKeyNYOPOMBFYIYUDM-UHFFFAOYSA-N
MW411.27 g/mol
LogP5.00
Rot. Bonds3

About 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene

1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene (PubChem CID 22746699) has the molecular formula C18H13BrF2O2S and a molecular weight of 411.27 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
PubChem CID22746699
Molecular FormulaC18H13BrF2O2S
Molecular Weight411.27 g/mol
Exact Mass409.98
IUPAC Name1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)c(C2=CCC=C2c2ccc(Br)cc2)cc1F
InChIInChI=1S/C18H13BrF2O2S/c1-24(22,23)18-10-16(20)15(9-17(18)21)14-4-2-3-13(14)11-5-7-12(19)8-6-11/h3-10H,2H2,1H3
InChIKeyNYOPOMBFYIYUDM-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
The IUPAC name of 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene (CID 22746699) is 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
The canonical SMILES for 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene is CS(=O)(=O)c1cc(F)c(C2=CCC=C2c2ccc(Br)cc2)cc1F.
What is the InChIKey of 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
The InChIKey is NYOPOMBFYIYUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2O2S/c1-24(22,23)18-10-16(20)15(9-17(18)21)14-4-2-3-13(14)11-5-7-12(19)8-6-11/h3-10H,2H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene has a molecular weight of 411.27 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 22746699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).