(1-methylcyclohexyl)methyl trifluoromethanesulfonate

C9H15F3O3S — CID 24827766

IUPAC(1-methylcyclohexyl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C9H15F3O3S/c1-8(5-3-2-4-6-8)7-15-16(13,14)9(10,11)12/h2-7H2,1H3
InChIKeyXSHQNYOGFPQFQI-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.82
Rot. Bonds3

About (1-methylcyclohexyl)methyl trifluoromethanesulfonate

(1-methylcyclohexyl)methyl trifluoromethanesulfonate (PubChem CID 24827766) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is (1-methylcyclohexyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylcyclohexyl)methyl trifluoromethanesulfonate
PubChem CID24827766
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name(1-methylcyclohexyl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C9H15F3O3S/c1-8(5-3-2-4-6-8)7-15-16(13,14)9(10,11)12/h2-7H2,1H3
InChIKeyXSHQNYOGFPQFQI-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.82
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 (1-methylcyclohexyl)methyl trifluoromethanesulfonate?
The IUPAC name of (1-methylcyclohexyl)methyl trifluoromethanesulfonate (CID 24827766) is (1-methylcyclohexyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (1-methylcyclohexyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (1-methylcyclohexyl)methyl trifluoromethanesulfonate is CC1(COS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl)methyl trifluoromethanesulfonate?
The InChIKey is XSHQNYOGFPQFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-8(5-3-2-4-6-8)7-15-16(13,14)9(10,11)12/h2-7H2,1H3.
What are the key properties of (1-methylcyclohexyl)methyl trifluoromethanesulfonate?
(1-methylcyclohexyl)methyl trifluoromethanesulfonate has a molecular weight of 260.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 24827766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).