[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate

C17H27F3O3S — CID 118679002

IUPAC[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCCCC1CCC(C2(C)CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H27F3O3S/c1-3-4-13-5-7-14(8-6-13)16(2)11-9-15(10-12-16)23-24(21,22)17(18,19)20/h9,13-14H,3-8,10-12H2,1-2H3
InChIKeyFFRSVRDLBHFROG-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.53
Rot. Bonds5

About [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate

[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 118679002) has the molecular formula C17H27F3O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID118679002
Molecular FormulaC17H27F3O3S
Molecular Weight368.46 g/mol
Exact Mass368.16
IUPAC Name[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCCCC1CCC(C2(C)CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H27F3O3S/c1-3-4-13-5-7-14(8-6-13)16(2)11-9-15(10-12-16)23-24(21,22)17(18,19)20/h9,13-14H,3-8,10-12H2,1-2H3
InChIKeyFFRSVRDLBHFROG-UHFFFAOYSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.53
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-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] 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

[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
[4-(2-oxobutyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 88961431
[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 150145771
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 54274637
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
CID 118962993
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate (CID 118679002) is [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate is CCCC1CCC(C2(C)CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is FFRSVRDLBHFROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O3S/c1-3-4-13-5-7-14(8-6-13)16(2)11-9-15(10-12-16)23-24(21,22)17(18,19)20/h9,13-14H,3-8,10-12H2,1-2H3.
What are the key properties of [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 368.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118679002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).