bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C22H8F23IO3S — CID 22593445

IUPACbis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESFC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F6I.C8HF17O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-8H;(H,26,27,28)/q+1;/p-1
InChIKeyZDXFJFZXKBKVEF-UHFFFAOYSA-M
MW916.23 g/mol
LogP6.35
Rot. Bonds9

About bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 22593445) has the molecular formula C22H8F23IO3S and a molecular weight of 916.23 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID22593445
Molecular FormulaC22H8F23IO3S
Molecular Weight916.23 g/mol
Exact Mass915.89
IUPAC Namebis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESFC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F6I.C8HF17O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-8H;(H,26,27,28)/q+1;/p-1
InChIKeyZDXFJFZXKBKVEF-UHFFFAOYSA-M
XLogP6.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.23
LogP ≤ 56.35
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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Related Compounds

phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593412
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100

Frequently Asked Questions

What is the IUPAC name of bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 22593445) is bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is FC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is ZDXFJFZXKBKVEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8F6I.C8HF17O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-8H;(H,26,27,28)/q+1;/p-1.
What are the key properties of bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 916.23 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 22593445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).