[1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene

C20H21FO4S2 — CID 102169991

IUPAC[1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene
SMILESCC(C)=C=C(C)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21FO4S2/c1-16(2)14-17(3)15-20(21,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13H,15H2,1-3H3
InChIKeyPYYNHZHKKZKULO-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.46
Rot. Bonds6

About [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene

[1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene (PubChem CID 102169991) has the molecular formula C20H21FO4S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene
PubChem CID102169991
Molecular FormulaC20H21FO4S2
Molecular Weight408.52 g/mol
Exact Mass408.09
IUPAC Name[1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene
SMILESCC(C)=C=C(C)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21FO4S2/c1-16(2)14-17(3)15-20(21,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13H,15H2,1-3H3
InChIKeyPYYNHZHKKZKULO-UHFFFAOYSA-N
XLogP4.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diphenyl sulfone
CID 31386
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
Bis(phenylsulfonyl)methane
CID 76948
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
trans-1,2-Bis(phenylsulfonyl)ethylene
CID 5367099
1-Fluoro-4-(phenylsulphonyl)benzene
CID 67556
Ditosylmethane
CID 275690
1,1'-((1Z)-1,2-Ethenediylbis(sulfonyl))bis(benzene)
CID 5383944
Phenyl t-butyl sulfone
CID 138142
Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt (1:1)
CID 23686562
Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 11729320
1,1'-(1,1-Cyclopentanediyldisulfonyl)bis(4-methylbenzene)
CID 1380164

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene?
The IUPAC name of [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene (CID 102169991) is [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene.
What is the SMILES notation for [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene?
The canonical SMILES for [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene is CC(C)=C=C(C)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene?
The InChIKey is PYYNHZHKKZKULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4S2/c1-16(2)14-17(3)15-20(21,26(22,23)18-10-6-4-7-11-18)27(24,25)19-12-8-5-9-13-19/h4-13H,15H2,1-3H3.
What are the key properties of [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene?
[1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene has a molecular weight of 408.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene is sourced from PubChem (CID 102169991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).