5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

C22H23F3O2S — CID 118493990

IUPAC5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESC=C=C/C(C)=C\C=C(/C)C1=C(S(=O)(=O)C(F)(F)F)C=CC(C2=CCCC=C2)C1
InChIInChI=1S/C22H23F3O2S/c1-4-8-16(2)11-12-17(3)20-15-19(18-9-6-5-7-10-18)13-14-21(20)28(26,27)22(23,24)25/h6,8-14,19H,1,5,7,15H2,2-3H3/b16-11-,17-12+
InChIKeyQLKVPVVLQXUZKI-QJWWANOYSA-N
MW408.49 g/mol
LogP6.26
Rot. Bonds5

About 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (PubChem CID 118493990) has the molecular formula C22H23F3O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
PubChem CID118493990
Molecular FormulaC22H23F3O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESC=C=C/C(C)=C\C=C(/C)C1=C(S(=O)(=O)C(F)(F)F)C=CC(C2=CCCC=C2)C1
InChIInChI=1S/C22H23F3O2S/c1-4-8-16(2)11-12-17(3)20-15-19(18-9-6-5-7-10-18)13-14-21(20)28(26,27)22(23,24)25/h6,8-14,19H,1,5,7,15H2,2-3H3/b16-11-,17-12+
InChIKeyQLKVPVVLQXUZKI-QJWWANOYSA-N
XLogP6.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-(trifluoromethylsulfonyl)bicyclo[2.2.2]octa-2,5-diene
CID 68173788
1-Decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate
CID 151009562
1-(1,1-Difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 162558149
4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene
CID 171650323

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (CID 118493990) is 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is C=C=C/C(C)=C\C=C(/C)C1=C(S(=O)(=O)C(F)(F)F)C=CC(C2=CCCC=C2)C1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is QLKVPVVLQXUZKI-QJWWANOYSA-N. The full InChI is InChI=1S/C22H23F3O2S/c1-4-8-16(2)11-12-17(3)20-15-19(18-9-6-5-7-10-18)13-14-21(20)28(26,27)22(23,24)25/h6,8-14,19H,1,5,7,15H2,2-3H3/b16-11-,17-12+.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 408.49 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-1-[(2E,4Z)-5-methylocta-2,4,6,7-tetraen-2-yl]-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 118493990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).