lithium 2,3,4-trioctylbenzenesulfonate

C30H53LiO3S — CID 139620772

IUPAClithium 2,3,4-trioctylbenzenesulfonate
SMILESCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCC)c1CCCCCCCC.[Li+]
InChIInChI=1S/C30H54O3S.Li/c1-4-7-10-13-16-19-22-27-25-26-30(34(31,32)33)29(24-21-18-15-12-9-6-3)28(27)23-20-17-14-11-8-5-2;/h25-26H,4-24H2,1-3H3,(H,31,32,33);/q;+1/p-1
InChIKeyFWNQLHMYUXAEPT-UHFFFAOYSA-M
MW500.76 g/mol
LogP6.30
Rot. Bonds22

About lithium 2,3,4-trioctylbenzenesulfonate

lithium 2,3,4-trioctylbenzenesulfonate (PubChem CID 139620772) has the molecular formula C30H53LiO3S and a molecular weight of 500.76 g/mol. Its IUPAC name is lithium 2,3,4-trioctylbenzenesulfonate.

Molecular Properties

Compound Namelithium 2,3,4-trioctylbenzenesulfonate
PubChem CID139620772
Molecular FormulaC30H53LiO3S
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Namelithium 2,3,4-trioctylbenzenesulfonate
SMILESCCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCC)c1CCCCCCCC.[Li+]
InChIInChI=1S/C30H54O3S.Li/c1-4-7-10-13-16-19-22-27-25-26-30(34(31,32)33)29(24-21-18-15-12-9-6-3)28(27)23-20-17-14-11-8-5-2;/h25-26H,4-24H2,1-3H3,(H,31,32,33);/q;+1/p-1
InChIKeyFWNQLHMYUXAEPT-UHFFFAOYSA-M
XLogP6.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
CID 170847469
sodium 2-dodecyl-3,4-dimethylbenzenesulfonate
CID 23707138
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
barium(2+);bis(5,6-di(nonyl)naphthalene-1-sulfonate)
CID 101309955
potassium 1,5-di(tridecyl)naphthalene-2-sulfonate
CID 101324117
sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425

Frequently Asked Questions

What is the IUPAC name of lithium 2,3,4-trioctylbenzenesulfonate?
The IUPAC name of lithium 2,3,4-trioctylbenzenesulfonate (CID 139620772) is lithium 2,3,4-trioctylbenzenesulfonate.
What is the SMILES notation for lithium 2,3,4-trioctylbenzenesulfonate?
The canonical SMILES for lithium 2,3,4-trioctylbenzenesulfonate is CCCCCCCCc1ccc(S(=O)(=O)[O-])c(CCCCCCCC)c1CCCCCCCC.[Li+].
What is the InChIKey of lithium 2,3,4-trioctylbenzenesulfonate?
The InChIKey is FWNQLHMYUXAEPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H54O3S.Li/c1-4-7-10-13-16-19-22-27-25-26-30(34(31,32)33)29(24-21-18-15-12-9-6-3)28(27)23-20-17-14-11-8-5-2;/h25-26H,4-24H2,1-3H3,(H,31,32,33);/q;+1/p-1.
What are the key properties of lithium 2,3,4-trioctylbenzenesulfonate?
lithium 2,3,4-trioctylbenzenesulfonate has a molecular weight of 500.76 g/mol, XLogP of 6.30, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,3,4-trioctylbenzenesulfonate is sourced from PubChem (CID 139620772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).