3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid

C6H10F3NO4S — CID 68944996

IUPAC3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2S.C2HF3O2/c1-8(6,7)4-2-5-3-4;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3;(H,6,7)
InChIKeyQUDJRCXLYNOXEH-UHFFFAOYSA-N
MW249.21 g/mol
LogP-0.36
Rot. Bonds1

About 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid

3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid (PubChem CID 68944996) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid
PubChem CID68944996
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2S.C2HF3O2/c1-8(6,7)4-2-5-3-4;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3;(H,6,7)
InChIKeyQUDJRCXLYNOXEH-UHFFFAOYSA-N
XLogP-0.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid (CID 68944996) is 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid?
The InChIKey is QUDJRCXLYNOXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S.C2HF3O2/c1-8(6,7)4-2-5-3-4;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3;(H,6,7).
What are the key properties of 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid?
3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid has a molecular weight of 249.21 g/mol, XLogP of -0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylazetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68944996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).