cyclohexyl 2,2,2-trifluoroethanesulfonate

C8H13F3O3S — CID 89439892

IUPACcyclohexyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OC1CCCCC1
InChIInChI=1S/C8H13F3O3S/c9-8(10,11)6-15(12,13)14-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyMBIHZZIHOTXWNZ-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.23
Rot. Bonds3

About cyclohexyl 2,2,2-trifluoroethanesulfonate

cyclohexyl 2,2,2-trifluoroethanesulfonate (PubChem CID 89439892) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is cyclohexyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namecyclohexyl 2,2,2-trifluoroethanesulfonate
PubChem CID89439892
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Namecyclohexyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OC1CCCCC1
InChIInChI=1S/C8H13F3O3S/c9-8(10,11)6-15(12,13)14-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyMBIHZZIHOTXWNZ-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of cyclohexyl 2,2,2-trifluoroethanesulfonate (CID 89439892) is cyclohexyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for cyclohexyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for cyclohexyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is MBIHZZIHOTXWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c9-8(10,11)6-15(12,13)14-7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of cyclohexyl 2,2,2-trifluoroethanesulfonate?
cyclohexyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 246.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 89439892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).