4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane

C9H13F3O3S — CID 90934931

IUPAC4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(S(C)(=O)=O)C(OC(F)(F)F)C1
InChIInChI=1S/C9H13F3O3S/c1-6-3-4-8(16(2,13)14)7(5-6)15-9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeyFPHHWIMRQABCIW-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.04
Rot. Bonds2

About 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane

4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane (PubChem CID 90934931) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane.

Molecular Properties

Compound Name4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane
PubChem CID90934931
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane
SMILESC=C1CCC(S(C)(=O)=O)C(OC(F)(F)F)C1
InChIInChI=1S/C9H13F3O3S/c1-6-3-4-8(16(2,13)14)7(5-6)15-9(10,11)12/h7-8H,1,3-5H2,2H3
InChIKeyFPHHWIMRQABCIW-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylidene-1-methylsulfanyl-2-(trifluoromethoxy)cyclohexane
CID 91018263
4-Methylidene-2-methylsulfonyl-1-(trifluoromethoxy)cyclohexane
CID 91025853
4-Methylidene-1-methylsulfinyl-2-(trifluoromethoxy)cyclohexane
CID 91379442
1-Butoxy-4-methylidene-2-methylsulfonylcyclohexane
CID 91313885

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane?
The IUPAC name of 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane (CID 90934931) is 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane.
What is the SMILES notation for 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane?
The canonical SMILES for 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane is C=C1CCC(S(C)(=O)=O)C(OC(F)(F)F)C1.
What is the InChIKey of 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane?
The InChIKey is FPHHWIMRQABCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c1-6-3-4-8(16(2,13)14)7(5-6)15-9(10,11)12/h7-8H,1,3-5H2,2H3.
What are the key properties of 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane?
4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane has a molecular weight of 258.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-methylsulfonyl-2-(trifluoromethoxy)cyclohexane is sourced from PubChem (CID 90934931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).