(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid

C7H9NO7S2 — CID 174286821

IUPAC(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1.O=S(=O)(O)O
InChIInChI=1S/C7H7NO3S.H2O4S/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;1-5(2,3)4/h2,6H,1,3H2,(H,10,11);(H2,1,2,3,4)/t6-;/m1./s1
InChIKeyDGVVVVQKJWNKCL-FYZOBXCZSA-N
MW283.28 g/mol
LogP-0.39
Rot. Bonds1

About (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid

(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid (PubChem CID 174286821) has the molecular formula C7H9NO7S2 and a molecular weight of 283.28 g/mol. Its IUPAC name is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid.

Molecular Properties

Compound Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid
PubChem CID174286821
Molecular FormulaC7H9NO7S2
Molecular Weight283.28 g/mol
Exact Mass282.98
IUPAC Name(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1.O=S(=O)(O)O
InChIInChI=1S/C7H7NO3S.H2O4S/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;1-5(2,3)4/h2,6H,1,3H2,(H,10,11);(H2,1,2,3,4)/t6-;/m1./s1
InChIKeyDGVVVVQKJWNKCL-FYZOBXCZSA-N
XLogP-0.39
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric 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 (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
The IUPAC name of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid (CID 174286821) is (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid.
What is the SMILES notation for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
The canonical SMILES for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid is O=C(O)C1=CN2C(=O)C[C@H]2SC1.O=S(=O)(O)O.
What is the InChIKey of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
The InChIKey is DGVVVVQKJWNKCL-FYZOBXCZSA-N. The full InChI is InChI=1S/C7H7NO3S.H2O4S/c9-5-1-6-8(5)2-4(3-12-6)7(10)11;1-5(2,3)4/h2,6H,1,3H2,(H,10,11);(H2,1,2,3,4)/t6-;/m1./s1.
What are the key properties of (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid?
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid has a molecular weight of 283.28 g/mol, XLogP of -0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid is sourced from PubChem (CID 174286821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).