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

C18F39O9S3Sc — CID 165362331

IUPACscandium(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.[Sc+3]
InChIInChI=1S/3C6HF13O3S.Sc/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
InChIKeyLPKXBKDIAAVNAJ-UHFFFAOYSA-K
MW1242.27 g/mol
LogP9.68
Rot. Bonds15

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

scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (PubChem CID 165362331) has the molecular formula C18F39O9S3Sc and a molecular weight of 1242.27 g/mol. Its IUPAC name is scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).

Molecular Properties

Compound Namescandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
PubChem CID165362331
Molecular FormulaC18F39O9S3Sc
Molecular Weight1242.27 g/mol
Exact Mass1241.76
IUPAC Namescandium(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.[Sc+3]
InChIInChI=1S/3C6HF13O3S.Sc/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
InChIKeyLPKXBKDIAAVNAJ-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 ≤ 5001242.27
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'}

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Frequently Asked Questions

What is the IUPAC name of scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The IUPAC name of scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (CID 165362331) is scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).
What is the SMILES notation for scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The canonical SMILES for scandium(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.[Sc+3].
What is the InChIKey of scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The InChIKey is LPKXBKDIAAVNAJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6HF13O3S.Sc/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 scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) has a molecular weight of 1242.27 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 scandium(3+);tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is sourced from PubChem (CID 165362331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).