methyl trifluoromethanesulfonate;thiolane

C6H11F3O3S2 — CID 160667581

IUPACmethyl trifluoromethanesulfonate;thiolane
SMILESC1CCSC1.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8S.C2H3F3O3S/c1-2-4-5-3-1;1-8-9(6,7)2(3,4)5/h1-4H2;1H3
InChIKeyRMMXKABGEMIFAA-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.00
Rot. Bonds1

About methyl trifluoromethanesulfonate;thiolane

methyl trifluoromethanesulfonate;thiolane (PubChem CID 160667581) has the molecular formula C6H11F3O3S2 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl trifluoromethanesulfonate;thiolane.

Molecular Properties

Compound Namemethyl trifluoromethanesulfonate;thiolane
PubChem CID160667581
Molecular FormulaC6H11F3O3S2
Molecular Weight252.28 g/mol
Exact Mass252.01
IUPAC Namemethyl trifluoromethanesulfonate;thiolane
SMILESC1CCSC1.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8S.C2H3F3O3S/c1-2-4-5-3-1;1-8-9(6,7)2(3,4)5/h1-4H2;1H3
InChIKeyRMMXKABGEMIFAA-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl trifluoromethanesulfonate;thiolane?
The IUPAC name of methyl trifluoromethanesulfonate;thiolane (CID 160667581) is methyl trifluoromethanesulfonate;thiolane.
What is the SMILES notation for methyl trifluoromethanesulfonate;thiolane?
The canonical SMILES for methyl trifluoromethanesulfonate;thiolane is C1CCSC1.COS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl trifluoromethanesulfonate;thiolane?
The InChIKey is RMMXKABGEMIFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S.C2H3F3O3S/c1-2-4-5-3-1;1-8-9(6,7)2(3,4)5/h1-4H2;1H3.
What are the key properties of methyl trifluoromethanesulfonate;thiolane?
methyl trifluoromethanesulfonate;thiolane has a molecular weight of 252.28 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl trifluoromethanesulfonate;thiolane is sourced from PubChem (CID 160667581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).