1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene

C18H12Cl2F2O2S — CID 22746634

IUPAC1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)c(C2=CCC=C2c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C18H12Cl2F2O2S/c1-25(23,24)18-9-16(21)13(8-17(18)22)12-4-2-3-11(12)10-5-6-14(19)15(20)7-10/h3-9H,2H2,1H3
InChIKeyACFBHZLOVAPSAM-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.55
Rot. Bonds3

About 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene

1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene (PubChem CID 22746634) has the molecular formula C18H12Cl2F2O2S and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
PubChem CID22746634
Molecular FormulaC18H12Cl2F2O2S
Molecular Weight401.26 g/mol
Exact Mass399.99
IUPAC Name1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)c(C2=CCC=C2c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C18H12Cl2F2O2S/c1-25(23,24)18-9-16(21)13(8-17(18)22)12-4-2-3-11(12)10-5-6-14(19)15(20)7-10/h3-9H,2H2,1H3
InChIKeyACFBHZLOVAPSAM-UHFFFAOYSA-N
XLogP5.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
The IUPAC name of 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene (CID 22746634) is 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
The canonical SMILES for 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene is CS(=O)(=O)c1cc(F)c(C2=CCC=C2c2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
The InChIKey is ACFBHZLOVAPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F2O2S/c1-25(23,24)18-9-16(21)13(8-17(18)22)12-4-2-3-11(12)10-5-6-14(19)15(20)7-10/h3-9H,2H2,1H3.
What are the key properties of 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene?
1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene has a molecular weight of 401.26 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 22746634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).