magnesium 4-sulfonatobenzoate

C7H4MgO5S — CID 162314428

IUPACmagnesium 4-sulfonatobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/C7H6O5S.Mg/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+2/p-2
InChIKeyQLMIUTLOOIRBJP-UHFFFAOYSA-L
MW224.48 g/mol
LogP-1.43
Rot. Bonds2

About magnesium 4-sulfonatobenzoate

magnesium 4-sulfonatobenzoate (PubChem CID 162314428) has the molecular formula C7H4MgO5S and a molecular weight of 224.48 g/mol. Its IUPAC name is magnesium 4-sulfonatobenzoate.

Molecular Properties

Compound Namemagnesium 4-sulfonatobenzoate
PubChem CID162314428
Molecular FormulaC7H4MgO5S
Molecular Weight224.48 g/mol
Exact Mass223.96
IUPAC Namemagnesium 4-sulfonatobenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/C7H6O5S.Mg/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+2/p-2
InChIKeyQLMIUTLOOIRBJP-UHFFFAOYSA-L
XLogP-1.43
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.48
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium 4-sulfonatobenzoate?
The IUPAC name of magnesium 4-sulfonatobenzoate (CID 162314428) is magnesium 4-sulfonatobenzoate.
What is the SMILES notation for magnesium 4-sulfonatobenzoate?
The canonical SMILES for magnesium 4-sulfonatobenzoate is O=C([O-])c1ccc(S(=O)(=O)[O-])cc1.[Mg+2].
What is the InChIKey of magnesium 4-sulfonatobenzoate?
The InChIKey is QLMIUTLOOIRBJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O5S.Mg/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+2/p-2.
What are the key properties of magnesium 4-sulfonatobenzoate?
magnesium 4-sulfonatobenzoate has a molecular weight of 224.48 g/mol, XLogP of -1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 4-sulfonatobenzoate is sourced from PubChem (CID 162314428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).