gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

C18F39GaO9S3 — CID 22604717

IUPACgallium 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.[Ga+3]
InChIInChI=1S/3C6HF13O3S.Ga/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
InChIKeyVLFFYXZYUUTBNQ-UHFFFAOYSA-K
MW1267.04 g/mol
LogP9.30
Rot. Bonds15

About gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (PubChem CID 22604717) has the molecular formula C18F39GaO9S3 and a molecular weight of 1267.04 g/mol. Its IUPAC name is gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).

Molecular Properties

Compound Namegallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
PubChem CID22604717
Molecular FormulaC18F39GaO9S3
Molecular Weight1267.04 g/mol
Exact Mass1265.73
IUPAC Namegallium 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.[Ga+3]
InChIInChI=1S/3C6HF13O3S.Ga/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
InChIKeyVLFFYXZYUUTBNQ-UHFFFAOYSA-K
XLogP9.30
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.04
LogP ≤ 59.30
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 gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) with MolForge

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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
Ytterbium perfluorooctanesulfonate
CID 11263448
Scandium tris(heptadecafluorooctanesulfonate)
CID 11297894
Perfluorohexanesulfonic acid, scandium(3+) salt (3:1)
CID 165362331
Perfluorohexanesulfonic acid, neodymium(3+) salt (3:1)
CID 165362332
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 gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The IUPAC name of gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (CID 22604717) is gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).
What is the SMILES notation for gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The canonical SMILES for gallium 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.[Ga+3].
What is the InChIKey of gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
The InChIKey is VLFFYXZYUUTBNQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6HF13O3S.Ga/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 gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?
gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) has a molecular weight of 1267.04 g/mol, XLogP of 9.30, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is sourced from PubChem (CID 22604717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).