bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate

C26H25F6IO3S — CID 22935068

IUPACbis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCCc1ccc([I+]c2ccc(CCC)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22I.C8H4F6O3S/c1-3-5-15-7-11-17(12-8-15)19-18-13-9-16(6-4-2)10-14-18;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h7-14H,3-6H2,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyWFYMXUKJIHCUJH-UHFFFAOYSA-M
MW658.44 g/mol
LogP4.35
Rot. Bonds7

About bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate

bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 22935068) has the molecular formula C26H25F6IO3S and a molecular weight of 658.44 g/mol. Its IUPAC name is bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID22935068
Molecular FormulaC26H25F6IO3S
Molecular Weight658.44 g/mol
Exact Mass658.05
IUPAC Namebis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCCc1ccc([I+]c2ccc(CCC)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22I.C8H4F6O3S/c1-3-5-15-7-11-17(12-8-15)19-18-13-9-16(6-4-2)10-14-18;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h7-14H,3-6H2,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyWFYMXUKJIHCUJH-UHFFFAOYSA-M
XLogP4.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.44
LogP ≤ 54.35
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

Diphenyliodonium tosylate
CID 22723
(3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 10719708
(2-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 71311052
(4-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 71311054
Di(4-t-butyl)phenyliodonium 2-trifluoromethylbenzenesulfonate
CID 21930786
[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 45379265
(4-(Trifluoromethyl)phenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 117064601
4-Methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium
CID 10768286
[[3,5-Bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 10218119
Mesityl(phenyl)iodonium trifluoromethanesulfonate
CID 11102772
(Diphenyl-lambda3-iodanyl) 4-methylbenzenesulfonate
CID 12566901
[(2-Methylphenyl)-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15306289

Frequently Asked Questions

What is the IUPAC name of bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate (CID 22935068) is bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate is CCCc1ccc([I+]c2ccc(CCC)cc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is WFYMXUKJIHCUJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22I.C8H4F6O3S/c1-3-5-15-7-11-17(12-8-15)19-18-13-9-16(6-4-2)10-14-18;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h7-14H,3-6H2,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate?
bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 658.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propylphenyl)iodanium;3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22935068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).