(4-methylcyclohexyl) trifluoromethanesulfonate

C8H13F3O3S — CID 58319490

IUPAC(4-methylcyclohexyl) trifluoromethanesulfonate
SMILESCC1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeySFADMSZIQYTRHN-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.43
Rot. Bonds2

About (4-methylcyclohexyl) trifluoromethanesulfonate

(4-methylcyclohexyl) trifluoromethanesulfonate (PubChem CID 58319490) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is (4-methylcyclohexyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylcyclohexyl) trifluoromethanesulfonate
PubChem CID58319490
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name(4-methylcyclohexyl) trifluoromethanesulfonate
SMILESCC1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3
InChIKeySFADMSZIQYTRHN-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4-methylcyclohexyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexylmethyl trifluoromethanesulfonate
CID 10999332
(3,3-Difluorocyclohexyl)methyl methanesulfonate
CID 112756380
(4,4-Difluorocyclohexyl)methyl methanesulfonate
CID 10868050
(4-Tert-butylcyclohexyl) trifluoromethanesulfonate
CID 12181954
(2-Methoxycyclohexyl)methyl trifluoromethanesulfonate
CID 54489887
[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate
CID 59063118
(4,4-Dimethylcyclohexyl) trifluoromethanesulfonate
CID 60108812
(3,5-Dimethylcyclohexyl) trifluoromethanesulfonate
CID 85792348
cis-4-(1,1-Difluoroethyl)cyclohexyl methanesulfonate
CID 86642924
4-(Trifluoromethyl)cyclohexyl methanesulfonate
CID 86668431
Cyclohexylethanol triflate
CID 87266712
[4-(1,1-Difluorobutyl)cyclohexyl] methanesulfonate
CID 87390022

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) trifluoromethanesulfonate?
The IUPAC name of (4-methylcyclohexyl) trifluoromethanesulfonate (CID 58319490) is (4-methylcyclohexyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methylcyclohexyl) trifluoromethanesulfonate?
The canonical SMILES for (4-methylcyclohexyl) trifluoromethanesulfonate is CC1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-methylcyclohexyl) trifluoromethanesulfonate?
The InChIKey is SFADMSZIQYTRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3.
What are the key properties of (4-methylcyclohexyl) trifluoromethanesulfonate?
(4-methylcyclohexyl) trifluoromethanesulfonate has a molecular weight of 246.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) trifluoromethanesulfonate is sourced from PubChem (CID 58319490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).