hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate

C14H15IO5S — CID 160869400

IUPAChydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1cccc([I+]O)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8IO2.C7H8O3S/c1-10-7-4-2-3-6(5-7)8-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySLOFWNGDXFZDGJ-UHFFFAOYSA-M
MW422.24 g/mol
LogP-1.24
Rot. Bonds3

About hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate

hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate (PubChem CID 160869400) has the molecular formula C14H15IO5S and a molecular weight of 422.24 g/mol. Its IUPAC name is hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namehydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate
PubChem CID160869400
Molecular FormulaC14H15IO5S
Molecular Weight422.24 g/mol
Exact Mass421.97
IUPAC Namehydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1cccc([I+]O)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8IO2.C7H8O3S/c1-10-7-4-2-3-6(5-7)8-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySLOFWNGDXFZDGJ-UHFFFAOYSA-M
XLogP-1.24
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528781
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
CID 161474300
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
(3-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 73293132
1-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylpropan-1-one
CID 15732520

Frequently Asked Questions

What is the IUPAC name of hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
The IUPAC name of hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate (CID 160869400) is hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate.
What is the SMILES notation for hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
The canonical SMILES for hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate is COc1cccc([I+]O)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
The InChIKey is SLOFWNGDXFZDGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8IO2.C7H8O3S/c1-10-7-4-2-3-6(5-7)8-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate has a molecular weight of 422.24 g/mol, XLogP of -1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 160869400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).