magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)

C43H78MgO7S — CID 174840705

IUPACmagnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].Cc1ccccc1S(=O)(=O)O.[Mg+2]
InChIInChI=1S/2C18H36O2.C7H8O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-4-2-3-5-7(6)11(8,9)10;/h2*2-17H2,1H3,(H,19,20);2-5H,1H3,(H,8,9,10);/q;;;+2/p-2
InChIKeyVWEZDPDSJZSQHO-UHFFFAOYSA-L
MW763.46 g/mol
LogP10.86
Rot. Bonds33

About magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)

magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate) (PubChem CID 174840705) has the molecular formula C43H78MgO7S and a molecular weight of 763.46 g/mol. Its IUPAC name is magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate).

Molecular Properties

Compound Namemagnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)
PubChem CID174840705
Molecular FormulaC43H78MgO7S
Molecular Weight763.46 g/mol
Exact Mass762.53
IUPAC Namemagnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].Cc1ccccc1S(=O)(=O)O.[Mg+2]
InChIInChI=1S/2C18H36O2.C7H8O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-4-2-3-5-7(6)11(8,9)10;/h2*2-17H2,1H3,(H,19,20);2-5H,1H3,(H,8,9,10);/q;;;+2/p-2
InChIKeyVWEZDPDSJZSQHO-UHFFFAOYSA-L
XLogP10.86
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.46
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 175280756
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CID 174931288
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CID 175269742
2-methylbenzenesulfonic acid
CID 6925
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
tetrasilver;tetrakis(decanoate)
CID 173175314
magnesium bis(undecanoate)
CID 87902169
dimagnesium bis(octadecanoate)
CID 19043233
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243

Frequently Asked Questions

What is the IUPAC name of magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)?
The IUPAC name of magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate) (CID 174840705) is magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate).
What is the SMILES notation for magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)?
The canonical SMILES for magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].Cc1ccccc1S(=O)(=O)O.[Mg+2].
What is the InChIKey of magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)?
The InChIKey is VWEZDPDSJZSQHO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.C7H8O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-4-2-3-5-7(6)11(8,9)10;/h2*2-17H2,1H3,(H,19,20);2-5H,1H3,(H,8,9,10);/q;;;+2/p-2.
What are the key properties of magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)?
magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate) has a molecular weight of 763.46 g/mol, XLogP of 10.86, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate) is sourced from PubChem (CID 174840705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).