1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene

C19H13F5O3S — CID 22747030

IUPAC1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESCS(=O)(=O)c1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C19H13F5O3S/c1-28(25,26)18-16(20)9-12(10-17(18)21)15-4-2-3-14(15)11-5-7-13(8-6-11)27-19(22,23)24/h3-10H,2H2,1H3
InChIKeyHOHJLZAIEMQWIQ-UHFFFAOYSA-N
MW416.37 g/mol
LogP5.14
Rot. Bonds4

About 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene

1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene (PubChem CID 22747030) has the molecular formula C19H13F5O3S and a molecular weight of 416.37 g/mol. Its IUPAC name is 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
PubChem CID22747030
Molecular FormulaC19H13F5O3S
Molecular Weight416.37 g/mol
Exact Mass416.05
IUPAC Name1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
SMILESCS(=O)(=O)c1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C19H13F5O3S/c1-28(25,26)18-16(20)9-12(10-17(18)21)15-4-2-3-14(15)11-5-7-13(8-6-11)27-19(22,23)24/h3-10H,2H2,1H3
InChIKeyHOHJLZAIEMQWIQ-UHFFFAOYSA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
2-[[2,6-difluoro-4-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-1,3-difluoro-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 90813695
1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene
CID 23370670
1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370545
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292
2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one
CID 67946471
2,6-difluoro-4-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-2H-furan-3-yl]benzenesulfonamide
CID 22747367
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
CID 123960607
1-[[2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]methylsulfonylmethyl]-2,5-difluoro-4-[5-[3-methyl-4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 91573935
3-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091567
1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
CID 47502526

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The IUPAC name of 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene (CID 22747030) is 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene.
What is the SMILES notation for 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The canonical SMILES for 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene is CS(=O)(=O)c1c(F)cc(C2=CCC=C2c2ccc(OC(F)(F)F)cc2)cc1F.
What is the InChIKey of 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
The InChIKey is HOHJLZAIEMQWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5O3S/c1-28(25,26)18-16(20)9-12(10-17(18)21)15-4-2-3-14(15)11-5-7-13(8-6-11)27-19(22,23)24/h3-10H,2H2,1H3.
What are the key properties of 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene?
1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene has a molecular weight of 416.37 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene is sourced from PubChem (CID 22747030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).