1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane

C8H11F3O2S — CID 91604490

IUPAC1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane
SMILESC=C1CCC(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h7H,1-5H2
InChIKeyGYLGUCCKCKDVLW-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.42
Rot. Bonds1

About 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane

1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane (PubChem CID 91604490) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane.

Molecular Properties

Compound Name1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane
PubChem CID91604490
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane
SMILESC=C1CCC(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h7H,1-5H2
InChIKeyGYLGUCCKCKDVLW-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

5-(trifluoromethyl)-3,4-dihydro-2H-1lambda6-thiopyran-1,1-dione
CID 132312881
1-Methylidene-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
CID 59378265
1-Methylidene-3-(trifluoromethylsulfonyl)cyclohexane
CID 90762514
2-Fluoro-4-methylidene-1-methylsulfinylcyclohexane
CID 90806658
1-Methylidene-4-(trifluoromethylsulfinyl)cyclohexane
CID 90896547
2-Fluoro-4-methylidene-1-methylsulfonylcyclohexane
CID 91239833
1-Ethylsulfonyl-2-fluoro-4-methylidenecyclohexane
CID 91294477
1-(Fluoromethylsulfonyl)-4-methylidenecyclohexane
CID 91306454
1-(Fluoromethylsulfinyl)-4-methylidenecyclohexane
CID 91548703
2-Fluoro-1-methylidene-4-propan-2-ylsulfonylcyclohexane
CID 123780725
4-Ethylsulfonyl-2-fluoro-1-methylidenecyclohexane
CID 123988801
1-(Trifluoromethylsulfonylmethyl)cyclohexene
CID 10911302

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane?
The IUPAC name of 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane (CID 91604490) is 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane.
What is the SMILES notation for 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane?
The canonical SMILES for 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane is C=C1CCC(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane?
The InChIKey is GYLGUCCKCKDVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h7H,1-5H2.
What are the key properties of 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane?
1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane has a molecular weight of 228.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(trifluoromethylsulfonyl)cyclohexane is sourced from PubChem (CID 91604490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).