1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene

C18H13F3O2S — CID 23370580

IUPAC1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene
SMILESCS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13F3O2S/c1-24(22,23)15-8-4-13(5-9-15)17-11-18(20,21)10-16(17)12-2-6-14(19)7-3-12/h2-11H,1H3
InChIKeyGDLXTVFHTKOPBH-UHFFFAOYSA-N
MW350.36 g/mol
LogP4.35
Rot. Bonds3

About 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene

1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene (PubChem CID 23370580) has the molecular formula C18H13F3O2S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene
PubChem CID23370580
Molecular FormulaC18H13F3O2S
Molecular Weight350.36 g/mol
Exact Mass350.06
IUPAC Name1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene
SMILESCS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13F3O2S/c1-24(22,23)15-8-4-13(5-9-15)17-11-18(20,21)10-16(17)12-2-6-14(19)7-3-12/h2-11H,1H3
InChIKeyGDLXTVFHTKOPBH-UHFFFAOYSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine
CID 23370662
2-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-5-(trifluoromethyl)pyridine
CID 23370441
1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370408
dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate
CID 23370409
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
2-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069
5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole
CID 10363199
1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370383
4-[3,3-difluoro-5-(6-fluoro-3-pyridinyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370535
4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
CID 22907457
[4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrol-3-yl]methanol
CID 70204843
ethane;4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1,3-oxazole
CID 142959263

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene?
The IUPAC name of 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene (CID 23370580) is 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene?
The canonical SMILES for 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene is CS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene?
The InChIKey is GDLXTVFHTKOPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2S/c1-24(22,23)15-8-4-13(5-9-15)17-11-18(20,21)10-16(17)12-2-6-14(19)7-3-12/h2-11H,1H3.
What are the key properties of 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene?
1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene has a molecular weight of 350.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene is sourced from PubChem (CID 23370580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).