potassium 2,3-didodecylbenzenesulfonate

C30H53KO3S — CID 23709137

IUPACpotassium 2,3-didodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.[K+]
InChIInChI=1S/C30H54O3S.K/c1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(34(31,32)33)29(28)26-22-20-18-16-14-12-10-8-6-4-2;/h23,25,27H,3-22,24,26H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyIZJIGIIPZHTWIU-UHFFFAOYSA-M
MW532.92 g/mol
LogP6.52
Rot. Bonds23

About potassium 2,3-didodecylbenzenesulfonate

potassium 2,3-didodecylbenzenesulfonate (PubChem CID 23709137) has the molecular formula C30H53KO3S and a molecular weight of 532.92 g/mol. Its IUPAC name is potassium 2,3-didodecylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 2,3-didodecylbenzenesulfonate
PubChem CID23709137
Molecular FormulaC30H53KO3S
Molecular Weight532.92 g/mol
Exact Mass532.34
IUPAC Namepotassium 2,3-didodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.[K+]
InChIInChI=1S/C30H54O3S.K/c1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(34(31,32)33)29(28)26-22-20-18-16-14-12-10-8-6-4-2;/h23,25,27H,3-22,24,26H2,1-2H3,(H,31,32,33);/q;+1/p-1
InChIKeyIZJIGIIPZHTWIU-UHFFFAOYSA-M
XLogP6.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.92
LogP ≤ 56.52
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'}

Analyze potassium 2,3-didodecylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
potassium 2-heptacosylbenzenesulfonate
CID 101306322
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
potassium 1,5-di(tridecyl)naphthalene-2-sulfonate
CID 101324117
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377

Frequently Asked Questions

What is the IUPAC name of potassium 2,3-didodecylbenzenesulfonate?
The IUPAC name of potassium 2,3-didodecylbenzenesulfonate (CID 23709137) is potassium 2,3-didodecylbenzenesulfonate.
What is the SMILES notation for potassium 2,3-didodecylbenzenesulfonate?
The canonical SMILES for potassium 2,3-didodecylbenzenesulfonate is CCCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1CCCCCCCCCCCC.[K+].
What is the InChIKey of potassium 2,3-didodecylbenzenesulfonate?
The InChIKey is IZJIGIIPZHTWIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H54O3S.K/c1-3-5-7-9-11-13-15-17-19-21-24-28-25-23-27-30(34(31,32)33)29(28)26-22-20-18-16-14-12-10-8-6-4-2;/h23,25,27H,3-22,24,26H2,1-2H3,(H,31,32,33);/q;+1/p-1.
What are the key properties of potassium 2,3-didodecylbenzenesulfonate?
potassium 2,3-didodecylbenzenesulfonate has a molecular weight of 532.92 g/mol, XLogP of 6.52, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3-didodecylbenzenesulfonate is sourced from PubChem (CID 23709137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).