barium(2+);bis(2,3-didodecylbenzenesulfonate)

C60H106BaO6S2 — CID 19806999

IUPACbarium(2+);bis(2,3-didodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.CCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.[Ba+2]
InChIInChI=1S/2C30H54O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(34(31,32)33)29(28)26-22-20-18-16-14-12-10-8-6-4-2;/h2*23,25,27H,3-22,24,26H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyXKPXIMKPDMUIDN-UHFFFAOYSA-L
MW1124.96 g/mol
LogP18.65
Rot. Bonds46

About barium(2+);bis(2,3-didodecylbenzenesulfonate)

barium(2+);bis(2,3-didodecylbenzenesulfonate) (PubChem CID 19806999) has the molecular formula C60H106BaO6S2 and a molecular weight of 1124.96 g/mol. Its IUPAC name is barium(2+);bis(2,3-didodecylbenzenesulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2,3-didodecylbenzenesulfonate)
PubChem CID19806999
Molecular FormulaC60H106BaO6S2
Molecular Weight1124.96 g/mol
Exact Mass1124.65
IUPAC Namebarium(2+);bis(2,3-didodecylbenzenesulfonate)
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.CCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.[Ba+2]
InChIInChI=1S/2C30H54O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(34(31,32)33)29(28)26-22-20-18-16-14-12-10-8-6-4-2;/h2*23,25,27H,3-22,24,26H2,1-2H3,(H,31,32,33);/q;;+2/p-2
InChIKeyXKPXIMKPDMUIDN-UHFFFAOYSA-L
XLogP18.65
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.96
LogP ≤ 518.65
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

potassium 2,3-didodecylbenzenesulfonate
CID 23709137
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
CID 101309955
barium(2+);bis(1,5-dioctylnaphthalene-2-sulfonate)
CID 101319470
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2,3-diheptylbenzenesulfonic acid
CID 122610793
potassium 2-heptacosylbenzenesulfonate
CID 101306322

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2,3-didodecylbenzenesulfonate)?
The IUPAC name of barium(2+);bis(2,3-didodecylbenzenesulfonate) (CID 19806999) is barium(2+);bis(2,3-didodecylbenzenesulfonate).
What is the SMILES notation for barium(2+);bis(2,3-didodecylbenzenesulfonate)?
The canonical SMILES for barium(2+);bis(2,3-didodecylbenzenesulfonate) is CCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.CCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.[Ba+2].
What is the InChIKey of barium(2+);bis(2,3-didodecylbenzenesulfonate)?
The InChIKey is XKPXIMKPDMUIDN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H54O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(34(31,32)33)29(28)26-22-20-18-16-14-12-10-8-6-4-2;/h2*23,25,27H,3-22,24,26H2,1-2H3,(H,31,32,33);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2,3-didodecylbenzenesulfonate)?
barium(2+);bis(2,3-didodecylbenzenesulfonate) has a molecular weight of 1124.96 g/mol, XLogP of 18.65, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2,3-didodecylbenzenesulfonate) is sourced from PubChem (CID 19806999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).