1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene

C19H14F4O2S — CID 23370408

IUPAC1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=CC(C(F)(F)F)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4O2S/c1-26(24,25)16-8-4-13(5-9-16)18-11-14(19(21,22)23)10-17(18)12-2-6-15(20)7-3-12/h2-11,14H,1H3
InChIKeyWBSSJLSAYPPOLK-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.89
Rot. Bonds3

About 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene

1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene (PubChem CID 23370408) has the molecular formula C19H14F4O2S and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene
PubChem CID23370408
Molecular FormulaC19H14F4O2S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Name1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene
SMILESCS(=O)(=O)c1ccc(C2=CC(C(F)(F)F)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4O2S/c1-26(24,25)16-8-4-13(5-9-16)18-11-14(19(21,22)23)10-17(18)12-2-6-15(20)7-3-12/h2-11,14H,1H3
InChIKeyWBSSJLSAYPPOLK-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene?
The IUPAC name of 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene (CID 23370408) is 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene.
What is the SMILES notation for 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene?
The canonical SMILES for 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene is CS(=O)(=O)c1ccc(C2=CC(C(F)(F)F)C=C2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene?
The InChIKey is WBSSJLSAYPPOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O2S/c1-26(24,25)16-8-4-13(5-9-16)18-11-14(19(21,22)23)10-17(18)12-2-6-15(20)7-3-12/h2-11,14H,1H3.
What are the key properties of 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene?
1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene has a molecular weight of 382.38 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene is sourced from PubChem (CID 23370408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).