neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

C18F39NdO9S3 — CID 165362332

IUPACneodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Nd+3]
InChIInChI=1S/3C6HF13O3S.Nd/c3*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h3*(H,20,21,22);/q;;;+3/p-3
InChIKeyVNSTVFXYEULBDQ-UHFFFAOYSA-K
MW1341.55 g/mol
LogP9.68
Rot. Bonds15

About neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (PubChem CID 165362332) has the molecular formula C18F39NdO9S3 and a molecular weight of 1341.55 g/mol. Its IUPAC name is neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).

Molecular Properties

Compound Nameneodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
PubChem CID165362332
Molecular FormulaC18F39NdO9S3
Molecular Weight1341.55 g/mol
Exact Mass1338.72
IUPAC Nameneodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Nd+3]
InChIInChI=1S/3C6HF13O3S.Nd/c3*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h3*(H,20,21,22);/q;;;+3/p-3
InChIKeyVNSTVFXYEULBDQ-UHFFFAOYSA-K
XLogP9.68
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001341.55
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) 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

Perfluorooctane sulfonic anhydride
CID 54444622
Perfluorodecane sulfonic anhydride
CID 53835826
Perfluoroheptane sulfonic anhydride
CID 54178575
Perfluoropentane sulfonic anhydride
CID 54386350
Perfluorohexane sulfonic anhydride
CID 87205372
Gallium(3+) tris(tridecafluorohexane-1-sulfonate)
CID 22604717
Ytterbium perfluorooctanesulfonate
CID 11263448
Scandium tris(heptadecafluorooctanesulfonate)
CID 11297894
Perfluorohexanesulfonic acid, scandium(3+) salt (3:1)
CID 165362331
Perfluorohexanesulfonic acid, yttrium(3+) salt (3:1)
CID 165362333
Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);neodymium(3+)
CID 101032665
Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);yttrium(3+)
CID 135085368

Frequently Asked Questions

What is the IUPAC name of neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The IUPAC name of neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (CID 165362332) is neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).
What is the SMILES notation for neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The canonical SMILES for neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Nd+3].
What is the InChIKey of neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The InChIKey is VNSTVFXYEULBDQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6HF13O3S.Nd/c3*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h3*(H,20,21,22);/q;;;+3/p-3.
What are the key properties of neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) has a molecular weight of 1341.55 g/mol, XLogP of 9.68, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is sourced from PubChem (CID 165362332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).