sodium 2-methyl-4-oxoazetidine-1-sulfonate

C4H6NNaO4S — CID 172744786

IUPACsodium 2-methyl-4-oxoazetidine-1-sulfonate
SMILESCC1CC(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H7NO4S.Na/c1-3-2-4(6)5(3)10(7,8)9;/h3H,2H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyJOQDTPNIEROMEJ-UHFFFAOYSA-M
MW187.15 g/mol
LogP-3.93
Rot. Bonds1

About sodium 2-methyl-4-oxoazetidine-1-sulfonate

sodium 2-methyl-4-oxoazetidine-1-sulfonate (PubChem CID 172744786) has the molecular formula C4H6NNaO4S and a molecular weight of 187.15 g/mol. Its IUPAC name is sodium 2-methyl-4-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 2-methyl-4-oxoazetidine-1-sulfonate
PubChem CID172744786
Molecular FormulaC4H6NNaO4S
Molecular Weight187.15 g/mol
Exact Mass186.99
IUPAC Namesodium 2-methyl-4-oxoazetidine-1-sulfonate
SMILESCC1CC(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H7NO4S.Na/c1-3-2-4(6)5(3)10(7,8)9;/h3H,2H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyJOQDTPNIEROMEJ-UHFFFAOYSA-M
XLogP-3.93
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-methyl-4-oxoazetidine-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-4-methyl-1-methylsulfonylazetidin-2-one
CID 14061022
2-methyl-4-oxoazetidine-1-carbaldehyde
CID 118219535
1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one
CID 15062268
potassium 3-amino-2-methyl-4-oxoazetidine-1-sulfonate
CID 158795309
1-(hydroxymethyl)-4-methylazetidin-2-one
CID 163686029
1-methoxy-2,5-dioxopyrrolidine-3-sulfonate
CID 58252795
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
1-(2-hydroxyethyl)-4-methylazetidin-2-one
CID 11182619
(4R)-1-cyclohexyl-4-methylazetidin-2-one
CID 177433299
2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 21245024
(2S,6S)-2-tert-butyl-1,3,6-trimethyl-1,3-diazinan-4-one
CID 10867300
2-(2-hydroxyethyl)-1,5-dimethylpyrazolidin-3-one
CID 105430948

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-4-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 2-methyl-4-oxoazetidine-1-sulfonate (CID 172744786) is sodium 2-methyl-4-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 2-methyl-4-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 2-methyl-4-oxoazetidine-1-sulfonate is CC1CC(=O)N1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-4-oxoazetidine-1-sulfonate?
The InChIKey is JOQDTPNIEROMEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO4S.Na/c1-3-2-4(6)5(3)10(7,8)9;/h3H,2H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-methyl-4-oxoazetidine-1-sulfonate?
sodium 2-methyl-4-oxoazetidine-1-sulfonate has a molecular weight of 187.15 g/mol, XLogP of -3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 172744786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).