magnesium bis(1-hydroxybenzotriazole-4-sulfonate)

C12H8MgN6O8S2 — CID 158563053

IUPACmagnesium bis(1-hydroxybenzotriazole-4-sulfonate)
SMILESO=S(=O)([O-])c1cccc2c1nnn2O.O=S(=O)([O-])c1cccc2c1nnn2O.[Mg+2]
InChIInChI=1S/2C6H5N3O4S.Mg/c2*10-9-4-2-1-3-5(14(11,12)13)6(4)7-8-9;/h2*1-3,10H,(H,11,12,13);/q;;+2/p-2
InChIKeyNOURYGLALZPEAZ-UHFFFAOYSA-L
MW452.67 g/mol
LogP-1.24
Rot. Bonds2

About magnesium bis(1-hydroxybenzotriazole-4-sulfonate)

magnesium bis(1-hydroxybenzotriazole-4-sulfonate) (PubChem CID 158563053) has the molecular formula C12H8MgN6O8S2 and a molecular weight of 452.67 g/mol. Its IUPAC name is magnesium bis(1-hydroxybenzotriazole-4-sulfonate).

Molecular Properties

Compound Namemagnesium bis(1-hydroxybenzotriazole-4-sulfonate)
PubChem CID158563053
Molecular FormulaC12H8MgN6O8S2
Molecular Weight452.67 g/mol
Exact Mass451.97
IUPAC Namemagnesium bis(1-hydroxybenzotriazole-4-sulfonate)
SMILESO=S(=O)([O-])c1cccc2c1nnn2O.O=S(=O)([O-])c1cccc2c1nnn2O.[Mg+2]
InChIInChI=1S/2C6H5N3O4S.Mg/c2*10-9-4-2-1-3-5(14(11,12)13)6(4)7-8-9;/h2*1-3,10H,(H,11,12,13);/q;;+2/p-2
InChIKeyNOURYGLALZPEAZ-UHFFFAOYSA-L
XLogP-1.24
TPSA216.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium bis(1-hydroxybenzotriazole-4-sulfonate)?
The IUPAC name of magnesium bis(1-hydroxybenzotriazole-4-sulfonate) (CID 158563053) is magnesium bis(1-hydroxybenzotriazole-4-sulfonate).
What is the SMILES notation for magnesium bis(1-hydroxybenzotriazole-4-sulfonate)?
The canonical SMILES for magnesium bis(1-hydroxybenzotriazole-4-sulfonate) is O=S(=O)([O-])c1cccc2c1nnn2O.O=S(=O)([O-])c1cccc2c1nnn2O.[Mg+2].
What is the InChIKey of magnesium bis(1-hydroxybenzotriazole-4-sulfonate)?
The InChIKey is NOURYGLALZPEAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5N3O4S.Mg/c2*10-9-4-2-1-3-5(14(11,12)13)6(4)7-8-9;/h2*1-3,10H,(H,11,12,13);/q;;+2/p-2.
What are the key properties of magnesium bis(1-hydroxybenzotriazole-4-sulfonate)?
magnesium bis(1-hydroxybenzotriazole-4-sulfonate) has a molecular weight of 452.67 g/mol, XLogP of -1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(1-hydroxybenzotriazole-4-sulfonate) is sourced from PubChem (CID 158563053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).