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

C20H18F2O2S — CID 22745998

IUPAC5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
SMILESCc1ccc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C20H18F2O2S/c1-12-7-8-14(9-13(12)2)16-5-4-6-17(16)15-10-18(21)20(19(22)11-15)25(3,23)24/h5-11H,4H2,1-3H3
InChIKeySAZNWGHUQXQVMW-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.86
Rot. Bonds3

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

5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene (PubChem CID 22745998) has the molecular formula C20H18F2O2S and a molecular weight of 360.43 g/mol. Its IUPAC name is 5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene.

Molecular Properties

Compound Name5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
PubChem CID22745998
Molecular FormulaC20H18F2O2S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
SMILESCc1ccc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C20H18F2O2S/c1-12-7-8-14(9-13(12)2)16-5-4-6-17(16)15-10-18(21)20(19(22)11-15)25(3,23)24/h5-11H,4H2,1-3H3
InChIKeySAZNWGHUQXQVMW-UHFFFAOYSA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.86
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-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
The IUPAC name of 5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene (CID 22745998) is 5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene.
What is the SMILES notation for 5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
The canonical SMILES for 5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene is Cc1ccc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1C.
What is the InChIKey of 5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
The InChIKey is SAZNWGHUQXQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O2S/c1-12-7-8-14(9-13(12)2)16-5-4-6-17(16)15-10-18(21)20(19(22)11-15)25(3,23)24/h5-11H,4H2,1-3H3.
What are the key properties of 5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene?
5-[5-(3,4-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene has a molecular weight of 360.43 g/mol, XLogP of 4.86, 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-dimethylphenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene is sourced from PubChem (CID 22745998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).