2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid

C7H10F3NO6S — CID 138689805

IUPAC2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CS(=O)(=O)C1CNC1
InChIInChI=1S/C5H9NO4S.C2HF3O2/c7-5(8)3-11(9,10)4-1-6-2-4;3-2(4,5)1(6)7/h4,6H,1-3H2,(H,7,8);(H,6,7)
InChIKeyQQUYTOOEUDRUOH-UHFFFAOYSA-N
MW293.22 g/mol
LogP-0.91
Rot. Bonds3

About 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid

2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 138689805) has the molecular formula C7H10F3NO6S and a molecular weight of 293.22 g/mol. Its IUPAC name is 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID138689805
Molecular FormulaC7H10F3NO6S
Molecular Weight293.22 g/mol
Exact Mass293.02
IUPAC Name2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CS(=O)(=O)C1CNC1
InChIInChI=1S/C5H9NO4S.C2HF3O2/c7-5(8)3-11(9,10)4-1-6-2-4;3-2(4,5)1(6)7/h4,6H,1-3H2,(H,7,8);(H,6,7)
InChIKeyQQUYTOOEUDRUOH-UHFFFAOYSA-N
XLogP-0.91
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(azetidin-3-ylsulfonyl)acetic acid;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 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid (CID 138689805) is 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CS(=O)(=O)C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QQUYTOOEUDRUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S.C2HF3O2/c7-5(8)3-11(9,10)4-1-6-2-4;3-2(4,5)1(6)7/h4,6H,1-3H2,(H,7,8);(H,6,7).
What are the key properties of 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid?
2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 293.22 g/mol, XLogP of -0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylsulfonyl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138689805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).