3-methylsulfonylazetidine-3-carboxylic acid

C5H9NO4S — CID 155970635

IUPAC3-methylsulfonylazetidine-3-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CNC1
InChIInChI=1S/C5H9NO4S/c1-11(9,10)5(4(7)8)2-6-3-5/h6H,2-3H2,1H3,(H,7,8)
InChIKeyRJQMGLKMFGYTOB-UHFFFAOYSA-N
MW179.20 g/mol
LogP-1.54
Rot. Bonds2

About 3-methylsulfonylazetidine-3-carboxylic acid

3-methylsulfonylazetidine-3-carboxylic acid (PubChem CID 155970635) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-methylsulfonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonylazetidine-3-carboxylic acid
PubChem CID155970635
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name3-methylsulfonylazetidine-3-carboxylic acid
SMILESCS(=O)(=O)C1(C(=O)O)CNC1
InChIInChI=1S/C5H9NO4S/c1-11(9,10)5(4(7)8)2-6-3-5/h6H,2-3H2,1H3,(H,7,8)
InChIKeyRJQMGLKMFGYTOB-UHFFFAOYSA-N
XLogP-1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylazetidine-3-carboxylic acid?
The IUPAC name of 3-methylsulfonylazetidine-3-carboxylic acid (CID 155970635) is 3-methylsulfonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-methylsulfonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-methylsulfonylazetidine-3-carboxylic acid is CS(=O)(=O)C1(C(=O)O)CNC1.
What is the InChIKey of 3-methylsulfonylazetidine-3-carboxylic acid?
The InChIKey is RJQMGLKMFGYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-11(9,10)5(4(7)8)2-6-3-5/h6H,2-3H2,1H3,(H,7,8).
What are the key properties of 3-methylsulfonylazetidine-3-carboxylic acid?
3-methylsulfonylazetidine-3-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of -1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylazetidine-3-carboxylic acid is sourced from PubChem (CID 155970635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).