magnesium bis(2-sulfobenzoate)

C14H10MgO10S2 — CID 141193251

IUPACmagnesium bis(2-sulfobenzoate)
SMILESO=C([O-])c1ccccc1S(=O)(=O)O.O=C([O-])c1ccccc1S(=O)(=O)O.[Mg+2]
InChIInChI=1S/2C7H6O5S.Mg/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h2*1-4H,(H,8,9)(H,10,11,12);/q;;+2/p-2
InChIKeyJACIQPRZIYXYEG-UHFFFAOYSA-L
MW426.66 g/mol
LogP-1.79
Rot. Bonds4

About magnesium bis(2-sulfobenzoate)

magnesium bis(2-sulfobenzoate) (PubChem CID 141193251) has the molecular formula C14H10MgO10S2 and a molecular weight of 426.66 g/mol. Its IUPAC name is magnesium bis(2-sulfobenzoate).

Molecular Properties

Compound Namemagnesium bis(2-sulfobenzoate)
PubChem CID141193251
Molecular FormulaC14H10MgO10S2
Molecular Weight426.66 g/mol
Exact Mass425.96
IUPAC Namemagnesium bis(2-sulfobenzoate)
SMILESO=C([O-])c1ccccc1S(=O)(=O)O.O=C([O-])c1ccccc1S(=O)(=O)O.[Mg+2]
InChIInChI=1S/2C7H6O5S.Mg/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h2*1-4H,(H,8,9)(H,10,11,12);/q;;+2/p-2
InChIKeyJACIQPRZIYXYEG-UHFFFAOYSA-L
XLogP-1.79
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.66
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453
lithium;2-sulfobenzoic acid;chloride
CID 87872456
disilver;phthalate
CID 21449237
trimagnesium;phthalate
CID 142758668
benzoic acid;2-sulfobenzoic acid
CID 88764691
dipotassium;4-(4-carboxylato-3-sulfophenyl)-2-sulfobenzoate
CID 141467983
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
pentakis(lead(2+));phthalate
CID 173427098
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-sulfobenzoate)?
The IUPAC name of magnesium bis(2-sulfobenzoate) (CID 141193251) is magnesium bis(2-sulfobenzoate).
What is the SMILES notation for magnesium bis(2-sulfobenzoate)?
The canonical SMILES for magnesium bis(2-sulfobenzoate) is O=C([O-])c1ccccc1S(=O)(=O)O.O=C([O-])c1ccccc1S(=O)(=O)O.[Mg+2].
What is the InChIKey of magnesium bis(2-sulfobenzoate)?
The InChIKey is JACIQPRZIYXYEG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O5S.Mg/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h2*1-4H,(H,8,9)(H,10,11,12);/q;;+2/p-2.
What are the key properties of magnesium bis(2-sulfobenzoate)?
magnesium bis(2-sulfobenzoate) has a molecular weight of 426.66 g/mol, XLogP of -1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-sulfobenzoate) is sourced from PubChem (CID 141193251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).