[(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

C11H21F3O4S2 — CID 134927563

IUPAC[(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCCCC1O
InChIInChI=1S/C11H21F3O4S2/c1-19(2,18-20(16,17)11(12,13)14)10-8-6-4-3-5-7-9(10)15/h9-10,15H,3-8H2,1-2H3
InChIKeyBQEFXCPNJOPMOL-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.92
Rot. Bonds3

About [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

[(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134927563) has the molecular formula C11H21F3O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134927563
Molecular FormulaC11H21F3O4S2
Molecular Weight338.41 g/mol
Exact Mass338.08
IUPAC Name[(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCCCC1O
InChIInChI=1S/C11H21F3O4S2/c1-19(2,18-20(16,17)11(12,13)14)10-8-6-4-3-5-7-9(10)15/h9-10,15H,3-8H2,1-2H3
InChIKeyBQEFXCPNJOPMOL-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 134927563) is [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(OS(=O)(=O)C(F)(F)F)C1CCCCCCC1O.
What is the InChIKey of [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is BQEFXCPNJOPMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O4S2/c1-19(2,18-20(16,17)11(12,13)14)10-8-6-4-3-5-7-9(10)15/h9-10,15H,3-8H2,1-2H3.
What are the key properties of [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 338.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxycyclooctyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134927563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).