magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate

C12H12MgO11S2 — CID 141144154

IUPACmagnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate
SMILESO.O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Mg+2]
InChIInChI=1S/2C6H6O5S.Mg.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2
InChIKeyQKUOELWJQUNOHG-UHFFFAOYSA-L
MW420.66 g/mol
LogP-1.20
Rot. Bonds2

About magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate

magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate (PubChem CID 141144154) has the molecular formula C12H12MgO11S2 and a molecular weight of 420.66 g/mol. Its IUPAC name is magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate.

Molecular Properties

Compound Namemagnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate
PubChem CID141144154
Molecular FormulaC12H12MgO11S2
Molecular Weight420.66 g/mol
Exact Mass419.97
IUPAC Namemagnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate
SMILESO.O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Mg+2]
InChIInChI=1S/2C6H6O5S.Mg.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2
InChIKeyQKUOELWJQUNOHG-UHFFFAOYSA-L
XLogP-1.20
TPSA226.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.66
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,5-dihydroxybenzenesulfonate
CID 3625248
azanium 2,4-dihydroxybenzenesulfonate
CID 6453214
disodium;5-hydroxy-2-[2-(4-hydroxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 139911100
2-amino-4-hydroxybenzenesulfonate
CID 22943018
methyl 2,5-dihydroxybenzenesulfonate
CID 139035954
disodium;2,5-dihydroxybenzene-1,3-disulfonate
CID 3022572
2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
CID 86745410
2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium
CID 87749307
5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium
CID 87657580
propan-2-yl 2,5-dihydroxybenzenesulfonate
CID 139034807
zinc;bis(4-hydroxybenzenesulfonate);hydrate
CID 140994815
disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601

Frequently Asked Questions

What is the IUPAC name of magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
The IUPAC name of magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate (CID 141144154) is magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate.
What is the SMILES notation for magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
The canonical SMILES for magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate is O.O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Mg+2].
What is the InChIKey of magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
The InChIKey is QKUOELWJQUNOHG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6O5S.Mg.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2.
What are the key properties of magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate has a molecular weight of 420.66 g/mol, XLogP of -1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis(2,5-dihydroxybenzenesulfonate);hydrate is sourced from PubChem (CID 141144154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).