magnesium bis(4-methylbenzenesulfonate)

C14H14MgO6S2 — CID 12011810

IUPACmagnesium bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/2C7H8O3S.Mg/c2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-5H,1H3,(H,8,9,10);/q;;+2/p-2
InChIKeyWJQZISRFIXEZLJ-UHFFFAOYSA-L
MW366.70 g/mol
LogP1.42
Rot. Bonds2

About magnesium bis(4-methylbenzenesulfonate)

magnesium bis(4-methylbenzenesulfonate) (PubChem CID 12011810) has the molecular formula C14H14MgO6S2 and a molecular weight of 366.70 g/mol. Its IUPAC name is magnesium bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(4-methylbenzenesulfonate)
PubChem CID12011810
Molecular FormulaC14H14MgO6S2
Molecular Weight366.70 g/mol
Exact Mass366.01
IUPAC Namemagnesium bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/2C7H8O3S.Mg/c2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-5H,1H3,(H,8,9,10);/q;;+2/p-2
InChIKeyWJQZISRFIXEZLJ-UHFFFAOYSA-L
XLogP1.42
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329

Frequently Asked Questions

What is the IUPAC name of magnesium bis(4-methylbenzenesulfonate)?
The IUPAC name of magnesium bis(4-methylbenzenesulfonate) (CID 12011810) is magnesium bis(4-methylbenzenesulfonate).
What is the SMILES notation for magnesium bis(4-methylbenzenesulfonate)?
The canonical SMILES for magnesium bis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Mg+2].
What is the InChIKey of magnesium bis(4-methylbenzenesulfonate)?
The InChIKey is WJQZISRFIXEZLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O3S.Mg/c2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-5H,1H3,(H,8,9,10);/q;;+2/p-2.
What are the key properties of magnesium bis(4-methylbenzenesulfonate)?
magnesium bis(4-methylbenzenesulfonate) has a molecular weight of 366.70 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 12011810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).