3-amino-2-oxoazetidine-1-sulfonic acid

C3H6N2O4S — CID 13019095

IUPAC3-amino-2-oxoazetidine-1-sulfonic acid
SMILESNC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C3H6N2O4S/c4-2-1-5(3(2)6)10(7,8)9/h2H,1,4H2,(H,7,8,9)
InChIKeyNSRVGDULUQOEBX-UHFFFAOYSA-N
MW166.16 g/mol
LogP-2.04
Rot. Bonds1

About 3-amino-2-oxoazetidine-1-sulfonic acid

3-amino-2-oxoazetidine-1-sulfonic acid (PubChem CID 13019095) has the molecular formula C3H6N2O4S and a molecular weight of 166.16 g/mol. Its IUPAC name is 3-amino-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-2-oxoazetidine-1-sulfonic acid
PubChem CID13019095
Molecular FormulaC3H6N2O4S
Molecular Weight166.16 g/mol
Exact Mass166.00
IUPAC Name3-amino-2-oxoazetidine-1-sulfonic acid
SMILESNC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C3H6N2O4S/c4-2-1-5(3(2)6)10(7,8)9/h2H,1,4H2,(H,7,8,9)
InChIKeyNSRVGDULUQOEBX-UHFFFAOYSA-N
XLogP-2.04
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-amino-2-oxoazetidine-1-sulfonic acid (CID 13019095) is 3-amino-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-amino-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-amino-2-oxoazetidine-1-sulfonic acid is NC1CN(S(=O)(=O)O)C1=O.
What is the InChIKey of 3-amino-2-oxoazetidine-1-sulfonic acid?
The InChIKey is NSRVGDULUQOEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O4S/c4-2-1-5(3(2)6)10(7,8)9/h2H,1,4H2,(H,7,8,9).
What are the key properties of 3-amino-2-oxoazetidine-1-sulfonic acid?
3-amino-2-oxoazetidine-1-sulfonic acid has a molecular weight of 166.16 g/mol, XLogP of -2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 13019095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).