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

C18H12Cl2F2O2S — CID 22745505

IUPAC5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1c(F)cc(C2=CCC=C2c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C18H12Cl2F2O2S/c1-25(23,24)18-16(21)8-11(9-17(18)22)13-4-2-3-12(13)10-5-6-14(19)15(20)7-10/h3-9H,2H2,1H3
InChIKeyJQHIJDJMIRKOOC-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.55
Rot. Bonds3

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

5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene (PubChem CID 22745505) has the molecular formula C18H12Cl2F2O2S and a molecular weight of 401.26 g/mol. Its IUPAC name is 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene.

Molecular Properties

Compound Name5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
PubChem CID22745505
Molecular FormulaC18H12Cl2F2O2S
Molecular Weight401.26 g/mol
Exact Mass399.99
IUPAC Name5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1c(F)cc(C2=CCC=C2c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C18H12Cl2F2O2S/c1-25(23,24)18-16(21)8-11(9-17(18)22)13-4-2-3-12(13)10-5-6-14(19)15(20)7-10/h3-9H,2H2,1H3
InChIKeyJQHIJDJMIRKOOC-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 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
The IUPAC name of 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene (CID 22745505) is 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene.
What is the SMILES notation for 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
The canonical SMILES for 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene is CS(=O)(=O)c1c(F)cc(C2=CCC=C2c2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
The InChIKey is JQHIJDJMIRKOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F2O2S/c1-25(23,24)18-16(21)8-11(9-17(18)22)13-4-2-3-12(13)10-5-6-14(19)15(20)7-10/h3-9H,2H2,1H3.
What are the key properties of 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-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 5-[5-(3,4-dichlorophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene is sourced from PubChem (CID 22745505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).