magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate

C6H18MgO9S — CID 174588411

IUPACmagnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate
SMILESO.O.O.O.O=S(=O)(O)C1(O)C=C(O)C=CC1.[H-].[H-].[Mg+2]
InChIInChI=1S/C6H8O5S.Mg.4H2O.2H/c7-5-2-1-3-6(8,4-5)12(9,10)11;;;;;;;/h1-2,4,7-8H,3H2,(H,9,10,11);;4*1H2;;/q;+2;;;;;2*-1
InChIKeyLOSAXORUDCPSAH-UHFFFAOYSA-N
MW290.57 g/mol
LogP-3.49
Rot. Bonds1

About magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate

magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate (PubChem CID 174588411) has the molecular formula C6H18MgO9S and a molecular weight of 290.57 g/mol. Its IUPAC name is magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate.

Molecular Properties

Compound Namemagnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate
PubChem CID174588411
Molecular FormulaC6H18MgO9S
Molecular Weight290.57 g/mol
Exact Mass290.05
IUPAC Namemagnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate
SMILESO.O.O.O.O=S(=O)(O)C1(O)C=C(O)C=CC1.[H-].[H-].[Mg+2]
InChIInChI=1S/C6H8O5S.Mg.4H2O.2H/c7-5-2-1-3-6(8,4-5)12(9,10)11;;;;;;;/h1-2,4,7-8H,3H2,(H,9,10,11);;4*1H2;;/q;+2;;;;;2*-1
InChIKeyLOSAXORUDCPSAH-UHFFFAOYSA-N
XLogP-3.49
TPSA220.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.57
LogP ≤ 5-3.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate?
The IUPAC name of magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate (CID 174588411) is magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate.
What is the SMILES notation for magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate?
The canonical SMILES for magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate is O.O.O.O.O=S(=O)(O)C1(O)C=C(O)C=CC1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate?
The InChIKey is LOSAXORUDCPSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5S.Mg.4H2O.2H/c7-5-2-1-3-6(8,4-5)12(9,10)11;;;;;;;/h1-2,4,7-8H,3H2,(H,9,10,11);;4*1H2;;/q;+2;;;;;2*-1.
What are the key properties of magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate?
magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate has a molecular weight of 290.57 g/mol, XLogP of -3.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1,3-dihydroxycyclohexa-2,4-diene-1-sulfonic acid;hydride;tetrahydrate is sourced from PubChem (CID 174588411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).