sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C9H8N3NaO6S — CID 122668324

IUPACsodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC=C(c3ncco3)C(C2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H9N3O6S.Na/c13-9-11-3-1-6(8-10-2-4-17-8)7(5-11)12(9)18-19(14,15)16;/h1-2,4,7H,3,5H2,(H,14,15,16);/q;+1/p-1
InChIKeyIEXKRQABTTVXKK-UHFFFAOYSA-M
MW309.24 g/mol
LogP-3.43
Rot. Bonds3

About sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 122668324) has the molecular formula C9H8N3NaO6S and a molecular weight of 309.24 g/mol. Its IUPAC name is sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namesodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID122668324
Molecular FormulaC9H8N3NaO6S
Molecular Weight309.24 g/mol
Exact Mass309.00
IUPAC Namesodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC=C(c3ncco3)C(C2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H9N3O6S.Na/c13-9-11-3-1-6(8-10-2-4-17-8)7(5-11)12(9)18-19(14,15)16;/h1-2,4,7H,3,5H2,(H,14,15,16);/q;+1/p-1
InChIKeyIEXKRQABTTVXKK-UHFFFAOYSA-M
XLogP-3.43
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 122668324) is sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is O=C1N2CC=C(c3ncco3)C(C2)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is IEXKRQABTTVXKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9N3O6S.Na/c13-9-11-3-1-6(8-10-2-4-17-8)7(5-11)12(9)18-19(14,15)16;/h1-2,4,7H,3,5H2,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 309.24 g/mol, XLogP of -3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 122668324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).