1-(trifluoromethylsulfonylmethyl)cyclohexene

C8H11F3O2S — CID 10911302

IUPAC1-(trifluoromethylsulfonylmethyl)cyclohexene
SMILESO=S(=O)(CC1=CCCCC1)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)14(12,13)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2
InChIKeyFMZXTHCILBWXSI-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.42
Rot. Bonds2

About 1-(trifluoromethylsulfonylmethyl)cyclohexene

1-(trifluoromethylsulfonylmethyl)cyclohexene (PubChem CID 10911302) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonylmethyl)cyclohexene.

Molecular Properties

Compound Name1-(trifluoromethylsulfonylmethyl)cyclohexene
PubChem CID10911302
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name1-(trifluoromethylsulfonylmethyl)cyclohexene
SMILESO=S(=O)(CC1=CCCCC1)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)14(12,13)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2
InChIKeyFMZXTHCILBWXSI-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.42
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

(1E)-1-(trifluoromethylsulfonyl)cyclooctene
CID 10900796
(E,E)-(3,7,11-Trimethyl-2,6,10-dodecatrienyl) (trifluoromethyl)sulfone
CID 10914716
1-(Trifluoromethanesulfonyl)cyclohex-1-ene
CID 15504449
3,7,11-Trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
CID 54484816
1-(Trifluoromethylsulfonyl)cycloheptene
CID 59365929
1-Cycloocten-1-yl trifluoromethyl sulfone
CID 67359962
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
1-Methylidene-3-(trifluoromethylsulfonyl)cyclohexane
CID 90762514
2,4-Dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene
CID 91326080
1-Methylidene-4-(trifluoromethylsulfonyl)cyclohexane
CID 91604490
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796
1-Ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene
CID 142762495

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonylmethyl)cyclohexene?
The IUPAC name of 1-(trifluoromethylsulfonylmethyl)cyclohexene (CID 10911302) is 1-(trifluoromethylsulfonylmethyl)cyclohexene.
What is the SMILES notation for 1-(trifluoromethylsulfonylmethyl)cyclohexene?
The canonical SMILES for 1-(trifluoromethylsulfonylmethyl)cyclohexene is O=S(=O)(CC1=CCCCC1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonylmethyl)cyclohexene?
The InChIKey is FMZXTHCILBWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c9-8(10,11)14(12,13)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2.
What are the key properties of 1-(trifluoromethylsulfonylmethyl)cyclohexene?
1-(trifluoromethylsulfonylmethyl)cyclohexene has a molecular weight of 228.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonylmethyl)cyclohexene is sourced from PubChem (CID 10911302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).