(1-methylthiolan-1-yl) trifluoromethanesulfonate

C6H11F3O3S2 — CID 15819660

IUPAC(1-methylthiolan-1-yl) trifluoromethanesulfonate
SMILESCS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C6H11F3O3S2/c1-13(4-2-3-5-13)12-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyIYIMQYKZUSCIJV-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.00
Rot. Bonds2

About (1-methylthiolan-1-yl) trifluoromethanesulfonate

(1-methylthiolan-1-yl) trifluoromethanesulfonate (PubChem CID 15819660) has the molecular formula C6H11F3O3S2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (1-methylthiolan-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylthiolan-1-yl) trifluoromethanesulfonate
PubChem CID15819660
Molecular FormulaC6H11F3O3S2
Molecular Weight252.28 g/mol
Exact Mass252.01
IUPAC Name(1-methylthiolan-1-yl) trifluoromethanesulfonate
SMILESCS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C6H11F3O3S2/c1-13(4-2-3-5-13)12-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyIYIMQYKZUSCIJV-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 ≤ 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 (1-methylthiolan-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methylthiolan-1-yl) trifluoromethanesulfonate (CID 15819660) is (1-methylthiolan-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methylthiolan-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methylthiolan-1-yl) trifluoromethanesulfonate is CS1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-methylthiolan-1-yl) trifluoromethanesulfonate?
The InChIKey is IYIMQYKZUSCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S2/c1-13(4-2-3-5-13)12-14(10,11)6(7,8)9/h2-5H2,1H3.
What are the key properties of (1-methylthiolan-1-yl) trifluoromethanesulfonate?
(1-methylthiolan-1-yl) trifluoromethanesulfonate has a molecular weight of 252.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylthiolan-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15819660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).