(5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate

C11H19F3O3S — CID 13119134

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H19F3O3S/c1-7(2)9-5-4-8(3)6-10(9)17-18(15,16)11(12,13)14/h7-10H,4-6H2,1-3H3
InChIKeyMQCSDZJVLCMAPK-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.31
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate

(5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate (PubChem CID 13119134) has the molecular formula C11H19F3O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate
PubChem CID13119134
Molecular FormulaC11H19F3O3S
Molecular Weight288.33 g/mol
Exact Mass288.10
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate
SMILESCC1CCC(C(C)C)C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C11H19F3O3S/c1-7(2)9-5-4-8(3)6-10(9)17-18(15,16)11(12,13)14/h7-10H,4-6H2,1-3H3
InChIKeyMQCSDZJVLCMAPK-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate (CID 13119134) is (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate is CC1CCC(C(C)C)C(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate?
The InChIKey is MQCSDZJVLCMAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O3S/c1-7(2)9-5-4-8(3)6-10(9)17-18(15,16)11(12,13)14/h7-10H,4-6H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate?
(5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate has a molecular weight of 288.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) trifluoromethanesulfonate is sourced from PubChem (CID 13119134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).