diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C18H10F13IO3S — CID 165362326

IUPACdiphenyliodanium;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.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C6HF13O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-10H;(H,20,21,22)/q+1;/p-1
InChIKeyPIHZJOWYGQFDSU-UHFFFAOYSA-M
MW680.22 g/mol
LogP3.04
Rot. Bonds7

About diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 165362326) has the molecular formula C18H10F13IO3S and a molecular weight of 680.22 g/mol. Its IUPAC name is diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Namediphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID165362326
Molecular FormulaC18H10F13IO3S
Molecular Weight680.22 g/mol
Exact Mass679.92
IUPAC Namediphenyliodanium;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.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C6HF13O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-10H;(H,20,21,22)/q+1;/p-1
InChIKeyPIHZJOWYGQFDSU-UHFFFAOYSA-M
XLogP3.04
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 165362326) is diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for diphenyliodanium;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.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is PIHZJOWYGQFDSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.C6HF13O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h1-10H;(H,20,21,22)/q+1;/p-1.
What are the key properties of diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 680.22 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 165362326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).