diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate

C16H16F3IO3S — CID 158571803

IUPACdiphenyliodanium;4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)([O-])CCCC(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C4H7F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5-4(6,7)2-1-3-11(8,9)10/h1-10H;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyHSEAPJYYONWLCG-UHFFFAOYSA-M
MW472.27 g/mol
LogP0.69
Rot. Bonds5

About diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate

diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate (PubChem CID 158571803) has the molecular formula C16H16F3IO3S and a molecular weight of 472.27 g/mol. Its IUPAC name is diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Namediphenyliodanium;4,4,4-trifluorobutane-1-sulfonate
PubChem CID158571803
Molecular FormulaC16H16F3IO3S
Molecular Weight472.27 g/mol
Exact Mass471.98
IUPAC Namediphenyliodanium;4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)([O-])CCCC(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C4H7F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5-4(6,7)2-1-3-11(8,9)10/h1-10H;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyHSEAPJYYONWLCG-UHFFFAOYSA-M
XLogP0.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-tert-butylphenyl)iodanium;8,8,8-trifluorooctane-1-sulfonate
CID 159878337
pyridin-1-ium;7,7,7-trifluoroheptane-1-sulfonate
CID 134206718
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
pyridin-1-ium;9,9,9-trifluorononane-1-sulfonate
CID 134207498
CID 173025831
CID 173025831
4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium
CID 159415805
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
diphenyliodanium;4-fluorobenzenesulfonate
CID 22935103
1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium
CID 22625512
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
N-[butyl-[[S-butyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide;diphenyliodanium
CID 169425731

Frequently Asked Questions

What is the IUPAC name of diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate (CID 158571803) is diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate is O=S(=O)([O-])CCCC(F)(F)F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is HSEAPJYYONWLCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.C4H7F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5-4(6,7)2-1-3-11(8,9)10/h1-10H;1-3H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate?
diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 472.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 158571803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).