magnesium bis(2-tetradecylbenzenesulfonate)

C40H66MgO6S2 — CID 101306149

IUPACmagnesium bis(2-tetradecylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C20H34O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)24(21,22)23;/h2*14-15,17-18H,2-13,16H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyJQOAREMPLZQMLR-UHFFFAOYSA-L
MW731.40 g/mol
LogP11.29
Rot. Bonds28

About magnesium bis(2-tetradecylbenzenesulfonate)

magnesium bis(2-tetradecylbenzenesulfonate) (PubChem CID 101306149) has the molecular formula C40H66MgO6S2 and a molecular weight of 731.40 g/mol. Its IUPAC name is magnesium bis(2-tetradecylbenzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(2-tetradecylbenzenesulfonate)
PubChem CID101306149
Molecular FormulaC40H66MgO6S2
Molecular Weight731.40 g/mol
Exact Mass730.42
IUPAC Namemagnesium bis(2-tetradecylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C20H34O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)24(21,22)23;/h2*14-15,17-18H,2-13,16H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyJQOAREMPLZQMLR-UHFFFAOYSA-L
XLogP11.29
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.40
LogP ≤ 511.29
H-Bond Donors ≤ 50
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

magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554
magnesium bis(2-tritriacontylbenzenesulfonate)
CID 101306431
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-tetradecylbenzenesulfonate)?
The IUPAC name of magnesium bis(2-tetradecylbenzenesulfonate) (CID 101306149) is magnesium bis(2-tetradecylbenzenesulfonate).
What is the SMILES notation for magnesium bis(2-tetradecylbenzenesulfonate)?
The canonical SMILES for magnesium bis(2-tetradecylbenzenesulfonate) is CCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-tetradecylbenzenesulfonate)?
The InChIKey is JQOAREMPLZQMLR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H34O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)24(21,22)23;/h2*14-15,17-18H,2-13,16H2,1H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of magnesium bis(2-tetradecylbenzenesulfonate)?
magnesium bis(2-tetradecylbenzenesulfonate) has a molecular weight of 731.40 g/mol, XLogP of 11.29, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-tetradecylbenzenesulfonate) is sourced from PubChem (CID 101306149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).