(1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene

C21H24ClFO2S — CID 142190480

IUPAC(1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene
SMILESCS(=O)(=O)c1ccc(/C2=C(\C3=CC=C(F)C(Cl)C3)CCCCCC2)cc1
InChIInChI=1S/C21H24ClFO2S/c1-26(24,25)17-11-8-15(9-12-17)18-6-4-2-3-5-7-19(18)16-10-13-21(23)20(22)14-16/h8-13,20H,2-7,14H2,1H3/b19-18-
InChIKeyOJOYOPJIXBZEMM-HNENSFHCSA-N
MW394.94 g/mol
LogP5.99
Rot. Bonds3

About (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene

(1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene (PubChem CID 142190480) has the molecular formula C21H24ClFO2S and a molecular weight of 394.94 g/mol. Its IUPAC name is (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene.

Molecular Properties

Compound Name(1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene
PubChem CID142190480
Molecular FormulaC21H24ClFO2S
Molecular Weight394.94 g/mol
Exact Mass394.12
IUPAC Name(1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene
SMILESCS(=O)(=O)c1ccc(/C2=C(\C3=CC=C(F)C(Cl)C3)CCCCCC2)cc1
InChIInChI=1S/C21H24ClFO2S/c1-26(24,25)17-11-8-15(9-12-17)18-6-4-2-3-5-7-19(18)16-10-13-21(23)20(22)14-16/h8-13,20H,2-7,14H2,1H3/b19-18-
InChIKeyOJOYOPJIXBZEMM-HNENSFHCSA-N
XLogP5.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.94
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trifluoro-2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917374
2-(difluoromethyl)-1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917318
1,2-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917478
1-fluoro-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917666
2-chloro-1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917259
5-[3-chloro-5-(4-methylsulfonylphenyl)-3,4-dihydropyridin-6-yl]-2-methylpyridine
CID 149278689
1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene
CID 158321253
2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
CID 22917249
3-(difluoromethyl)-2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917405
2-chloro-3-methyl-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917313
2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917520
2-chloro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
CID 22917418

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene?
The IUPAC name of (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene (CID 142190480) is (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene.
What is the SMILES notation for (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene?
The canonical SMILES for (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene is CS(=O)(=O)c1ccc(/C2=C(\C3=CC=C(F)C(Cl)C3)CCCCCC2)cc1.
What is the InChIKey of (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene?
The InChIKey is OJOYOPJIXBZEMM-HNENSFHCSA-N. The full InChI is InChI=1S/C21H24ClFO2S/c1-26(24,25)17-11-8-15(9-12-17)18-6-4-2-3-5-7-19(18)16-10-13-21(23)20(22)14-16/h8-13,20H,2-7,14H2,1H3/b19-18-.
What are the key properties of (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene?
(1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene has a molecular weight of 394.94 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-2-(4-methylsulfonylphenyl)cyclooctene is sourced from PubChem (CID 142190480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).