1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate

C21H17IO4S — CID 11386331

IUPAC1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc([I+]c2cc3ccccc3o2)cc1
InChIInChI=1S/C14H10IO.C7H8O3S/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLKEJXHVEESTEJK-UHFFFAOYSA-M
MW492.33 g/mol
LogP1.46
Rot. Bonds3

About 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate

1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate (PubChem CID 11386331) has the molecular formula C21H17IO4S and a molecular weight of 492.33 g/mol. Its IUPAC name is 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate
PubChem CID11386331
Molecular FormulaC21H17IO4S
Molecular Weight492.33 g/mol
Exact Mass491.99
IUPAC Name1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc([I+]c2cc3ccccc3o2)cc1
InChIInChI=1S/C14H10IO.C7H8O3S/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLKEJXHVEESTEJK-UHFFFAOYSA-M
XLogP1.46
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528781
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 54768742
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
diphenyliodanium;4-(2,4,4,6,6,8,8-heptakis-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)benzenesulfonate
CID 158788055
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate?
The IUPAC name of 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate (CID 11386331) is 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate?
The canonical SMILES for 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc([I+]c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate?
The InChIKey is LKEJXHVEESTEJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10IO.C7H8O3S/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate?
1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate has a molecular weight of 492.33 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11386331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).