tris(heptane-1-sulfonate);lanthanum(3+)

C21H45LaO9S3 — CID 163364171

IUPACtris(heptane-1-sulfonate);lanthanum(3+)
SMILESCCCCCCCS(=O)(=O)[O-].CCCCCCCS(=O)(=O)[O-].CCCCCCCS(=O)(=O)[O-].[La+3]
InChIInChI=1S/3C7H16O3S.La/c3*1-2-3-4-5-6-7-11(8,9)10;/h3*2-7H2,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeyVRDDSWUELUSLTC-UHFFFAOYSA-K
MW676.69 g/mol
LogP4.51
Rot. Bonds18

About tris(heptane-1-sulfonate);lanthanum(3+)

tris(heptane-1-sulfonate);lanthanum(3+) (PubChem CID 163364171) has the molecular formula C21H45LaO9S3 and a molecular weight of 676.69 g/mol. Its IUPAC name is tris(heptane-1-sulfonate);lanthanum(3+).

Molecular Properties

Compound Nametris(heptane-1-sulfonate);lanthanum(3+)
PubChem CID163364171
Molecular FormulaC21H45LaO9S3
Molecular Weight676.69 g/mol
Exact Mass676.13
IUPAC Nametris(heptane-1-sulfonate);lanthanum(3+)
SMILESCCCCCCCS(=O)(=O)[O-].CCCCCCCS(=O)(=O)[O-].CCCCCCCS(=O)(=O)[O-].[La+3]
InChIInChI=1S/3C7H16O3S.La/c3*1-2-3-4-5-6-7-11(8,9)10;/h3*2-7H2,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeyVRDDSWUELUSLTC-UHFFFAOYSA-K
XLogP4.51
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.69
LogP ≤ 54.51
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'}

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Related Compounds

CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
potassium tridecane-1-sulfonate
CID 23711351
sodium dodecane-1-sulfonate
CID 23665726
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744
potassium undecane-1-sulfonate
CID 23711356

Frequently Asked Questions

What is the IUPAC name of tris(heptane-1-sulfonate);lanthanum(3+)?
The IUPAC name of tris(heptane-1-sulfonate);lanthanum(3+) (CID 163364171) is tris(heptane-1-sulfonate);lanthanum(3+).
What is the SMILES notation for tris(heptane-1-sulfonate);lanthanum(3+)?
The canonical SMILES for tris(heptane-1-sulfonate);lanthanum(3+) is CCCCCCCS(=O)(=O)[O-].CCCCCCCS(=O)(=O)[O-].CCCCCCCS(=O)(=O)[O-].[La+3].
What is the InChIKey of tris(heptane-1-sulfonate);lanthanum(3+)?
The InChIKey is VRDDSWUELUSLTC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H16O3S.La/c3*1-2-3-4-5-6-7-11(8,9)10;/h3*2-7H2,1H3,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of tris(heptane-1-sulfonate);lanthanum(3+)?
tris(heptane-1-sulfonate);lanthanum(3+) has a molecular weight of 676.69 g/mol, XLogP of 4.51, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(heptane-1-sulfonate);lanthanum(3+) is sourced from PubChem (CID 163364171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).