barium(2+);bis(2-dotetracontylbenzenesulfonate)

C96H178BaO6S2 — CID 101306590

IUPACbarium(2+);bis(2-dotetracontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C48H90O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-47-45-42-43-46-48(47)52(49,50)51;/h2*42-43,45-46H,2-41,44H2,1H3,(H,49,50,51);/q;;+2/p-2
InChIKeyMSJVTAFRXMPSDN-UHFFFAOYSA-L
MW1629.94 g/mol
LogP33.13
Rot. Bonds84

About barium(2+);bis(2-dotetracontylbenzenesulfonate)

barium(2+);bis(2-dotetracontylbenzenesulfonate) (PubChem CID 101306590) has the molecular formula C96H178BaO6S2 and a molecular weight of 1629.94 g/mol. Its IUPAC name is barium(2+);bis(2-dotetracontylbenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2-dotetracontylbenzenesulfonate)
PubChem CID101306590
Molecular FormulaC96H178BaO6S2
Molecular Weight1629.94 g/mol
Exact Mass1629.21
IUPAC Namebarium(2+);bis(2-dotetracontylbenzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C48H90O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-47-45-42-43-46-48(47)52(49,50)51;/h2*42-43,45-46H,2-41,44H2,1H3,(H,49,50,51);/q;;+2/p-2
InChIKeyMSJVTAFRXMPSDN-UHFFFAOYSA-L
XLogP33.13
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds84
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001629.94
LogP ≤ 533.13
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

barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063
antimony(3+);tris(2-dodecylbenzenesulfonate)
CID 23463604

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-dotetracontylbenzenesulfonate)?
The IUPAC name of barium(2+);bis(2-dotetracontylbenzenesulfonate) (CID 101306590) is barium(2+);bis(2-dotetracontylbenzenesulfonate).
What is the SMILES notation for barium(2+);bis(2-dotetracontylbenzenesulfonate)?
The canonical SMILES for barium(2+);bis(2-dotetracontylbenzenesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-dotetracontylbenzenesulfonate)?
The InChIKey is MSJVTAFRXMPSDN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C48H90O3S.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-47-45-42-43-46-48(47)52(49,50)51;/h2*42-43,45-46H,2-41,44H2,1H3,(H,49,50,51);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-dotetracontylbenzenesulfonate)?
barium(2+);bis(2-dotetracontylbenzenesulfonate) has a molecular weight of 1629.94 g/mol, XLogP of 33.13, 84 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-dotetracontylbenzenesulfonate) is sourced from PubChem (CID 101306590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).