magnesium bis(2-tritriacontylbenzenesulfonate)

C78H142MgO6S2 — CID 101306431

IUPACmagnesium bis(2-tritriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C39H72O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-38-36-33-34-37-39(38)43(40,41)42;/h2*33-34,36-37H,2-32,35H2,1H3,(H,40,41,42);/q;;+2/p-2
InChIKeyVMEVXUVBNDBQBK-UHFFFAOYSA-L
MW1264.43 g/mol
LogP26.11
Rot. Bonds66

About magnesium bis(2-tritriacontylbenzenesulfonate)

magnesium bis(2-tritriacontylbenzenesulfonate) (PubChem CID 101306431) has the molecular formula C78H142MgO6S2 and a molecular weight of 1264.43 g/mol. Its IUPAC name is magnesium bis(2-tritriacontylbenzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(2-tritriacontylbenzenesulfonate)
PubChem CID101306431
Molecular FormulaC78H142MgO6S2
Molecular Weight1264.43 g/mol
Exact Mass1263.01
IUPAC Namemagnesium bis(2-tritriacontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C39H72O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-38-36-33-34-37-39(38)43(40,41)42;/h2*33-34,36-37H,2-32,35H2,1H3,(H,40,41,42);/q;;+2/p-2
InChIKeyVMEVXUVBNDBQBK-UHFFFAOYSA-L
XLogP26.11
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.43
LogP ≤ 526.11
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-tetradecylbenzenesulfonate)
CID 101306149
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554
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-tritriacontylbenzenesulfonate)?
The IUPAC name of magnesium bis(2-tritriacontylbenzenesulfonate) (CID 101306431) is magnesium bis(2-tritriacontylbenzenesulfonate).
What is the SMILES notation for magnesium bis(2-tritriacontylbenzenesulfonate)?
The canonical SMILES for magnesium bis(2-tritriacontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis(2-tritriacontylbenzenesulfonate)?
The InChIKey is VMEVXUVBNDBQBK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C39H72O3S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-38-36-33-34-37-39(38)43(40,41)42;/h2*33-34,36-37H,2-32,35H2,1H3,(H,40,41,42);/q;;+2/p-2.
What are the key properties of magnesium bis(2-tritriacontylbenzenesulfonate)?
magnesium bis(2-tritriacontylbenzenesulfonate) has a molecular weight of 1264.43 g/mol, XLogP of 26.11, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-tritriacontylbenzenesulfonate) is sourced from PubChem (CID 101306431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).