gallium tris(4-fluorobenzenesulfonate)

C18H12F3GaO9S3 — CID 22604842

IUPACgallium tris(4-fluorobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.[Ga+3]
InChIInChI=1S/3C6H5FO3S.Ga/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3
InChIKeyLCNYUMHOFLFLRN-UHFFFAOYSA-K
MW595.20 g/mol
LogP1.81
Rot. Bonds3

About gallium tris(4-fluorobenzenesulfonate)

gallium tris(4-fluorobenzenesulfonate) (PubChem CID 22604842) has the molecular formula C18H12F3GaO9S3 and a molecular weight of 595.20 g/mol. Its IUPAC name is gallium tris(4-fluorobenzenesulfonate).

Molecular Properties

Compound Namegallium tris(4-fluorobenzenesulfonate)
PubChem CID22604842
Molecular FormulaC18H12F3GaO9S3
Molecular Weight595.20 g/mol
Exact Mass593.89
IUPAC Namegallium tris(4-fluorobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.[Ga+3]
InChIInChI=1S/3C6H5FO3S.Ga/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3
InChIKeyLCNYUMHOFLFLRN-UHFFFAOYSA-K
XLogP1.81
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of gallium tris(4-fluorobenzenesulfonate)?
The IUPAC name of gallium tris(4-fluorobenzenesulfonate) (CID 22604842) is gallium tris(4-fluorobenzenesulfonate).
What is the SMILES notation for gallium tris(4-fluorobenzenesulfonate)?
The canonical SMILES for gallium tris(4-fluorobenzenesulfonate) is O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.[Ga+3].
What is the InChIKey of gallium tris(4-fluorobenzenesulfonate)?
The InChIKey is LCNYUMHOFLFLRN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H5FO3S.Ga/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of gallium tris(4-fluorobenzenesulfonate)?
gallium tris(4-fluorobenzenesulfonate) has a molecular weight of 595.20 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris(4-fluorobenzenesulfonate) is sourced from PubChem (CID 22604842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).