sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide

C8H12N2NaO6S- — CID 159931748

IUPACsodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide
SMILESCC1=C[C@@H](CO)N2C[C@@H]1N(OS(=O)[O-])C2=O.[Na+].[OH-]
InChIInChI=1S/C8H12N2O5S.Na.H2O/c1-5-2-6(4-11)9-3-7(5)10(8(9)12)15-16(13)14;;/h2,6-7,11H,3-4H2,1H3,(H,13,14);;1H2/q;+1;/p-2/t6-,7-;;/m0../s1
InChIKeyBMFCLGBKLDOURT-JFYKYWLVSA-L
MW287.25 g/mol
LogP-4.03
Rot. Bonds3

About sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide

sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide (PubChem CID 159931748) has the molecular formula C8H12N2NaO6S- and a molecular weight of 287.25 g/mol. Its IUPAC name is sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide.

Molecular Properties

Compound Namesodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide
PubChem CID159931748
Molecular FormulaC8H12N2NaO6S-
Molecular Weight287.25 g/mol
Exact Mass287.03
IUPAC Namesodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide
SMILESCC1=C[C@@H](CO)N2C[C@@H]1N(OS(=O)[O-])C2=O.[Na+].[OH-]
InChIInChI=1S/C8H12N2O5S.Na.H2O/c1-5-2-6(4-11)9-3-7(5)10(8(9)12)15-16(13)14;;/h2,6-7,11H,3-4H2,1H3,(H,13,14);;1H2/q;+1;/p-2/t6-,7-;;/m0../s1
InChIKeyBMFCLGBKLDOURT-JFYKYWLVSA-L
XLogP-4.03
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-4.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide?
The IUPAC name of sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide (CID 159931748) is sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide.
What is the SMILES notation for sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide?
The canonical SMILES for sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide is CC1=C[C@@H](CO)N2C[C@@H]1N(OS(=O)[O-])C2=O.[Na+].[OH-].
What is the InChIKey of sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide?
The InChIKey is BMFCLGBKLDOURT-JFYKYWLVSA-L. The full InChI is InChI=1S/C8H12N2O5S.Na.H2O/c1-5-2-6(4-11)9-3-7(5)10(8(9)12)15-16(13)14;;/h2,6-7,11H,3-4H2,1H3,(H,13,14);;1H2/q;+1;/p-2/t6-,7-;;/m0../s1.
What are the key properties of sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide?
sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide has a molecular weight of 287.25 g/mol, XLogP of -4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfite;hydroxide is sourced from PubChem (CID 159931748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).