acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)

C5H3F9NO9S3Sc — CID 174984454

IUPACacetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3]
InChIInChI=1S/C2H3N.3CHF3O3S.Sc/c1-2-3;3*2-1(3,4)8(5,6)7;/h1H3;3*(H,5,6,7);/q;;;;+3/p-3
InChIKeySEUAEKMTWBZHIZ-UHFFFAOYSA-K
MW533.22 g/mol
LogP0.68
Rot. Bonds

About acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)

acetonitrile;scandium(3+);tris(trifluoromethanesulfonate) (PubChem CID 174984454) has the molecular formula C5H3F9NO9S3Sc and a molecular weight of 533.22 g/mol. Its IUPAC name is acetonitrile;scandium(3+);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
PubChem CID174984454
Molecular FormulaC5H3F9NO9S3Sc
Molecular Weight533.22 g/mol
Exact Mass532.84
IUPAC Nameacetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3]
InChIInChI=1S/C2H3N.3CHF3O3S.Sc/c1-2-3;3*2-1(3,4)8(5,6)7;/h1H3;3*(H,5,6,7);/q;;;;+3/p-3
InChIKeySEUAEKMTWBZHIZ-UHFFFAOYSA-K
XLogP0.68
TPSA195.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;scandium(3+);tris(trifluoromethanesulfonate) (CID 174984454) is acetonitrile;scandium(3+);tris(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;scandium(3+);tris(trifluoromethanesulfonate) is CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3].
What is the InChIKey of acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)?
The InChIKey is SEUAEKMTWBZHIZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H3N.3CHF3O3S.Sc/c1-2-3;3*2-1(3,4)8(5,6)7;/h1H3;3*(H,5,6,7);/q;;;;+3/p-3.
What are the key properties of acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)?
acetonitrile;scandium(3+);tris(trifluoromethanesulfonate) has a molecular weight of 533.22 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;scandium(3+);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 174984454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).