[1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene

C21H23FO4S2 — CID 102169984

IUPAC[1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene
SMILESCC(C)(C)C=C=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23FO4S2/c1-20(2,3)16-10-11-17-21(22,27(23,24)18-12-6-4-7-13-18)28(25,26)19-14-8-5-9-15-19/h4-9,11-16H,17H2,1-3H3
InChIKeyNRJUJKWJNRTJOQ-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.70
Rot. Bonds6

About [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene

[1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene (PubChem CID 102169984) has the molecular formula C21H23FO4S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene
PubChem CID102169984
Molecular FormulaC21H23FO4S2
Molecular Weight422.54 g/mol
Exact Mass422.10
IUPAC Name[1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene
SMILESCC(C)(C)C=C=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23FO4S2/c1-20(2,3)16-10-11-17-21(22,27(23,24)18-12-6-4-7-13-18)28(25,26)19-14-8-5-9-15-19/h4-9,11-16H,17H2,1-3H3
InChIKeyNRJUJKWJNRTJOQ-UHFFFAOYSA-N
XLogP4.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.70
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
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
Benzene, 1,1'-[cyclopentylidenebis(sulfonyl)]bis-
CID 1380165
[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene
CID 5468033

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene?
The IUPAC name of [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene (CID 102169984) is [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene.
What is the SMILES notation for [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene?
The canonical SMILES for [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene is CC(C)(C)C=C=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene?
The InChIKey is NRJUJKWJNRTJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO4S2/c1-20(2,3)16-10-11-17-21(22,27(23,24)18-12-6-4-7-13-18)28(25,26)19-14-8-5-9-15-19/h4-9,11-16H,17H2,1-3H3.
What are the key properties of [1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene?
[1-(benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene has a molecular weight of 422.54 g/mol, XLogP of 4.70, 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-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene is sourced from PubChem (CID 102169984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).