magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate

C12H11MgNO7S2 — CID 167343884

IUPACmagnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
SMILESCc1ccc(S(=O)(=O)Oc2ccncc2)cc1.O=S(=O)([O-])[O-].[Mg+2]
InChIInChI=1S/C12H11NO3S.Mg.H2O4S/c1-10-2-4-12(5-3-10)17(14,15)16-11-6-8-13-9-7-11;;1-5(2,3)4/h2-9H,1H3;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyIXTPXZFHTNMDFP-UHFFFAOYSA-L
MW369.66 g/mol
LogP0.44
Rot. Bonds3

About magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate

magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate (PubChem CID 167343884) has the molecular formula C12H11MgNO7S2 and a molecular weight of 369.66 g/mol. Its IUPAC name is magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate.

Molecular Properties

Compound Namemagnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
PubChem CID167343884
Molecular FormulaC12H11MgNO7S2
Molecular Weight369.66 g/mol
Exact Mass368.98
IUPAC Namemagnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
SMILESCc1ccc(S(=O)(=O)Oc2ccncc2)cc1.O=S(=O)([O-])[O-].[Mg+2]
InChIInChI=1S/C12H11NO3S.Mg.H2O4S/c1-10-2-4-12(5-3-10)17(14,15)16-11-6-8-13-9-7-11;;1-5(2,3)4/h2-9H,1H3;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyIXTPXZFHTNMDFP-UHFFFAOYSA-L
XLogP0.44
TPSA136.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.66
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 19759091
(4-methylphenyl)sulfonyl sulfate
CID 23103740
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
CID 87298443
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696

Frequently Asked Questions

What is the IUPAC name of magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate?
The IUPAC name of magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate (CID 167343884) is magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate.
What is the SMILES notation for magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate?
The canonical SMILES for magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate is Cc1ccc(S(=O)(=O)Oc2ccncc2)cc1.O=S(=O)([O-])[O-].[Mg+2].
What is the InChIKey of magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate?
The InChIKey is IXTPXZFHTNMDFP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H11NO3S.Mg.H2O4S/c1-10-2-4-12(5-3-10)17(14,15)16-11-6-8-13-9-7-11;;1-5(2,3)4/h2-9H,1H3;;(H2,1,2,3,4)/q;+2;/p-2.
What are the key properties of magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate?
magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate has a molecular weight of 369.66 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate is sourced from PubChem (CID 167343884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).