3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

C7H12F3NO4S — CID 154814193

IUPAC3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2S.C2HF3O2/c1-9(7,8)4-5-2-6-3-5;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3;(H,6,7)
InChIKeyBTEIPVUQPAZOGC-UHFFFAOYSA-N
MW263.24 g/mol
LogP-0.12
Rot. Bonds2

About 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 154814193) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID154814193
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2S.C2HF3O2/c1-9(7,8)4-5-2-6-3-5;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3;(H,6,7)
InChIKeyBTEIPVUQPAZOGC-UHFFFAOYSA-N
XLogP-0.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (CID 154814193) is 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)CC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is BTEIPVUQPAZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.C2HF3O2/c1-9(7,8)4-5-2-6-3-5;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3;(H,6,7).
What are the key properties of 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 263.24 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154814193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).