(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate

C15H17F3O3S — CID 143524122

IUPAC(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)CC(C)(c2ccccc2)CC1
InChIInChI=1S/C15H17F3O3S/c1-11-8-9-14(2,12-6-4-3-5-7-12)10-13(11)21-22(19,20)15(16,17)18/h3-7H,8-10H2,1-2H3
InChIKeySFEQXWFBXLGDEJ-UHFFFAOYSA-N
MW334.36 g/mol
LogP4.27
Rot. Bonds3

About (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate

(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 143524122) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID143524122
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)CC(C)(c2ccccc2)CC1
InChIInChI=1S/C15H17F3O3S/c1-11-8-9-14(2,12-6-4-3-5-7-12)10-13(11)21-22(19,20)15(16,17)18/h3-7H,8-10H2,1-2H3
InChIKeySFEQXWFBXLGDEJ-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 54.27
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'}

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Related Compounds

(4-bromo-1,3-dimethylcyclohex-3-en-1-yl)benzene
CID 15701440
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate
CID 86674768
(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
CID 11043899
(2-methyl-3-oxocyclohepten-1-yl) trifluoromethanesulfonate
CID 11459956
(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 22592611
(3R)-3-methyl-3-phenylcyclohexan-1-one
CID 11506594
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 178085623
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
methanimine;(1-methylcyclopropyl)benzene
CID 163372964

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate (CID 143524122) is (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate is CC1=C(OS(=O)(=O)C(F)(F)F)CC(C)(c2ccccc2)CC1.
What is the InChIKey of (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is SFEQXWFBXLGDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-11-8-9-14(2,12-6-4-3-5-7-12)10-13(11)21-22(19,20)15(16,17)18/h3-7H,8-10H2,1-2H3.
What are the key properties of (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
(2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 334.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-5-phenylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 143524122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).