1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate

C19H32F3IO11S — CID 11479314

IUPAC1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate
SMILESC1COCCOCCOCCOCCOCCO1.O.O=S(=O)([O-])C(F)(F)F.O[I+]c1ccccc1
InChIInChI=1S/C12H24O6.C6H6IO.CHF3O3S.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;8-7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h1-12H2;1-5,8H;(H,5,6,7);1H2/q;+1;;/p-1
InChIKeyAEURATIKIXTJQT-UHFFFAOYSA-M
MW652.42 g/mol
LogP-2.82
Rot. Bonds1

About 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate

1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate (PubChem CID 11479314) has the molecular formula C19H32F3IO11S and a molecular weight of 652.42 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate
PubChem CID11479314
Molecular FormulaC19H32F3IO11S
Molecular Weight652.42 g/mol
Exact Mass652.07
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate
SMILESC1COCCOCCOCCOCCOCCO1.O.O=S(=O)([O-])C(F)(F)F.O[I+]c1ccccc1
InChIInChI=1S/C12H24O6.C6H6IO.CHF3O3S.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;8-7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h1-12H2;1-5,8H;(H,5,6,7);1H2/q;+1;;/p-1
InChIKeyAEURATIKIXTJQT-UHFFFAOYSA-M
XLogP-2.82
TPSA164.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.42
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate (CID 11479314) is 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate is C1COCCOCCOCCOCCOCCO1.O.O=S(=O)([O-])C(F)(F)F.O[I+]c1ccccc1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate?
The InChIKey is AEURATIKIXTJQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O6.C6H6IO.CHF3O3S.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;8-7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h1-12H2;1-5,8H;(H,5,6,7);1H2/q;+1;;/p-1.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate?
1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate has a molecular weight of 652.42 g/mol, XLogP of -2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadecane;hydroxy(phenyl)iodanium;trifluoromethanesulfonate;hydrate is sourced from PubChem (CID 11479314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).