[cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate

C9H17F3O3S2 — CID 141279947

IUPAC[cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C9H17F3O3S2/c1-16(2,8-6-4-3-5-7-8)15-17(13,14)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyRZOSUKKVYOSTNN-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.16
Rot. Bonds3

About [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate

[cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 141279947) has the molecular formula C9H17F3O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID141279947
Molecular FormulaC9H17F3O3S2
Molecular Weight294.36 g/mol
Exact Mass294.06
IUPAC Name[cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C9H17F3O3S2/c1-16(2,8-6-4-3-5-7-8)15-17(13,14)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyRZOSUKKVYOSTNN-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 141279947) is [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is RZOSUKKVYOSTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S2/c1-16(2,8-6-4-3-5-7-8)15-17(13,14)9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 294.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 141279947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).