3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate

C6H12F3NO5S2 — CID 156538323

IUPAC3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate
SMILESCS(=O)(=O)CC1C[NH2+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11NO2S.CHF3O3S/c1-9(7,8)4-5-2-6-3-5;2-1(3,4)8(5,6)7/h5-6H,2-4H2,1H3;(H,5,6,7)
InChIKeyBGDXEFLXLBDAIM-UHFFFAOYSA-N
MW299.29 g/mol
LogP-1.72
Rot. Bonds2

About 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate

3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate (PubChem CID 156538323) has the molecular formula C6H12F3NO5S2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate
PubChem CID156538323
Molecular FormulaC6H12F3NO5S2
Molecular Weight299.29 g/mol
Exact Mass299.01
IUPAC Name3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate
SMILESCS(=O)(=O)CC1C[NH2+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H11NO2S.CHF3O3S/c1-9(7,8)4-5-2-6-3-5;2-1(3,4)8(5,6)7/h5-6H,2-4H2,1H3;(H,5,6,7)
InChIKeyBGDXEFLXLBDAIM-UHFFFAOYSA-N
XLogP-1.72
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate (CID 156538323) is 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate is CS(=O)(=O)CC1C[NH2+]C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate?
The InChIKey is BGDXEFLXLBDAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.CHF3O3S/c1-9(7,8)4-5-2-6-3-5;2-1(3,4)8(5,6)7/h5-6H,2-4H2,1H3;(H,5,6,7).
What are the key properties of 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate?
3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate has a molecular weight of 299.29 g/mol, XLogP of -1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)azetidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 156538323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).