[1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene

C17H20F2O2S — CID 135063106

IUPAC[1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene
SMILESC=C(C)C1CC=C(CC(F)(F)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20F2O2S/c1-13(2)15-10-8-14(9-11-15)12-17(18,19)22(20,21)16-6-4-3-5-7-16/h3-8,15H,1,9-12H2,2H3
InChIKeyZKOVDPOALCUWCS-UHFFFAOYSA-N
MW326.41 g/mol
LogP4.75
Rot. Bonds5

About [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene

[1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene (PubChem CID 135063106) has the molecular formula C17H20F2O2S and a molecular weight of 326.41 g/mol. Its IUPAC name is [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene.

Molecular Properties

Compound Name[1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene
PubChem CID135063106
Molecular FormulaC17H20F2O2S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene
SMILESC=C(C)C1CC=C(CC(F)(F)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20F2O2S/c1-13(2)15-10-8-14(9-11-15)12-17(18,19)22(20,21)16-6-4-3-5-7-16/h3-8,15H,1,9-12H2,2H3
InChIKeyZKOVDPOALCUWCS-UHFFFAOYSA-N
XLogP4.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

SC-57666
CID 443373
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
1-[4,4-Di(fluoromethyl)-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10339727
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10664448
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10738786
2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
US9771320, Example 293
CID 118212175
US9771320, Example 7
CID 118212311
4-[2-[3-(Trifluoromethyl)-4-fluorophenyl]-1-cyclopentenyl]-1-(methylsulfonyl)benzene
CID 10786241
p,p'-Dicumylsulfone
CID 93843
1-[(E)-1-hexyl-2-phenylvinyl]-4-(methylsulfonyl)benzene
CID 10472572
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-2-phenyl-vinyl]-benzene
CID 44388897

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene?
The IUPAC name of [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene (CID 135063106) is [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene.
What is the SMILES notation for [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene?
The canonical SMILES for [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene is C=C(C)C1CC=C(CC(F)(F)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene?
The InChIKey is ZKOVDPOALCUWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O2S/c1-13(2)15-10-8-14(9-11-15)12-17(18,19)22(20,21)16-6-4-3-5-7-16/h3-8,15H,1,9-12H2,2H3.
What are the key properties of [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene?
[1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene has a molecular weight of 326.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene is sourced from PubChem (CID 135063106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).