(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid

C6H8NO4PS — CID 21323920

IUPAC(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid
SMILESO=C1CC2SCC=C(P(=O)(O)O)N12
InChIInChI=1S/C6H8NO4PS/c8-4-3-6-7(4)5(1-2-13-6)12(9,10)11/h1,6H,2-3H2,(H2,9,10,11)
InChIKeyARFKQMHPTUCVLP-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.31
Rot. Bonds1

About (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid

(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid (PubChem CID 21323920) has the molecular formula C6H8NO4PS and a molecular weight of 221.17 g/mol. Its IUPAC name is (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid.

Molecular Properties

Compound Name(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid
PubChem CID21323920
Molecular FormulaC6H8NO4PS
Molecular Weight221.17 g/mol
Exact Mass220.99
IUPAC Name(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid
SMILESO=C1CC2SCC=C(P(=O)(O)O)N12
InChIInChI=1S/C6H8NO4PS/c8-4-3-6-7(4)5(1-2-13-6)12(9,10)11/h1,6H,2-3H2,(H2,9,10,11)
InChIKeyARFKQMHPTUCVLP-UHFFFAOYSA-N
XLogP0.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid 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

(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23718998
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
N,N-dimethylacetamide;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160504873
phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 174574963
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid
CID 172819810
(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;hydrobromide
CID 67843069
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
(5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
CID 67837826
[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54476146

Frequently Asked Questions

What is the IUPAC name of (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid?
The IUPAC name of (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid (CID 21323920) is (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid.
What is the SMILES notation for (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid?
The canonical SMILES for (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid is O=C1CC2SCC=C(P(=O)(O)O)N12.
What is the InChIKey of (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid?
The InChIKey is ARFKQMHPTUCVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO4PS/c8-4-3-6-7(4)5(1-2-13-6)12(9,10)11/h1,6H,2-3H2,(H2,9,10,11).
What are the key properties of (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid?
(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid has a molecular weight of 221.17 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid is sourced from PubChem (CID 21323920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).