tris(2-dodecylbenzenesulfonate);lanthanum(3+)

C54H87LaO9S3 — CID 140542146

IUPACtris(2-dodecylbenzenesulfonate);lanthanum(3+)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[La+3]
InChIInChI=1S/3C18H30O3S.La/c3*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h3*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;;+3/p-3
InChIKeyKZLUNLHTNWNYGS-UHFFFAOYSA-K
MW1115.39 g/mol
LogP15.16
Rot. Bonds36

About tris(2-dodecylbenzenesulfonate);lanthanum(3+)

tris(2-dodecylbenzenesulfonate);lanthanum(3+) (PubChem CID 140542146) has the molecular formula C54H87LaO9S3 and a molecular weight of 1115.39 g/mol. Its IUPAC name is tris(2-dodecylbenzenesulfonate);lanthanum(3+).

Molecular Properties

Compound Nametris(2-dodecylbenzenesulfonate);lanthanum(3+)
PubChem CID140542146
Molecular FormulaC54H87LaO9S3
Molecular Weight1115.39 g/mol
Exact Mass1114.46
IUPAC Nametris(2-dodecylbenzenesulfonate);lanthanum(3+)
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[La+3]
InChIInChI=1S/3C18H30O3S.La/c3*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h3*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;;+3/p-3
InChIKeyKZLUNLHTNWNYGS-UHFFFAOYSA-K
XLogP15.16
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.39
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(2-dodecylbenzenesulfonate);lanthanum(3+) 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-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
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
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
antimony(3+);tris(2-dodecylbenzenesulfonate)
CID 23463604
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063

Frequently Asked Questions

What is the IUPAC name of tris(2-dodecylbenzenesulfonate);lanthanum(3+)?
The IUPAC name of tris(2-dodecylbenzenesulfonate);lanthanum(3+) (CID 140542146) is tris(2-dodecylbenzenesulfonate);lanthanum(3+).
What is the SMILES notation for tris(2-dodecylbenzenesulfonate);lanthanum(3+)?
The canonical SMILES for tris(2-dodecylbenzenesulfonate);lanthanum(3+) is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[La+3].
What is the InChIKey of tris(2-dodecylbenzenesulfonate);lanthanum(3+)?
The InChIKey is KZLUNLHTNWNYGS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H30O3S.La/c3*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h3*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;;+3/p-3.
What are the key properties of tris(2-dodecylbenzenesulfonate);lanthanum(3+)?
tris(2-dodecylbenzenesulfonate);lanthanum(3+) has a molecular weight of 1115.39 g/mol, XLogP of 15.16, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-dodecylbenzenesulfonate);lanthanum(3+) is sourced from PubChem (CID 140542146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).