(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate

C20H19IO4S — CID 10528781

IUPAC(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
SMILESCOc1cccc([I+]c2ccccc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H12IO.C7H8O3S/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYMCRAVHNOBTCPH-UHFFFAOYSA-M
MW482.34 g/mol
LogP0.72
Rot. Bonds4

About (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate

(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 10528781) has the molecular formula C20H19IO4S and a molecular weight of 482.34 g/mol. Its IUPAC name is (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
PubChem CID10528781
Molecular FormulaC20H19IO4S
Molecular Weight482.34 g/mol
Exact Mass482.00
IUPAC Name(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
SMILESCOc1cccc([I+]c2ccccc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H12IO.C7H8O3S/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYMCRAVHNOBTCPH-UHFFFAOYSA-M
XLogP0.72
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 50.72
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

hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 160869400
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 54768742
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
(3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium;4-methylbenzenesulfonate
CID 161474300
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate
CID 172779485
benzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methoxyphenyl)iodanium;bis(4-methylphenyl)iodanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyliodanium);ethane;bis(2,4,6-trimethylbenzenesulfonate)
CID 159182212
[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
CID 159122678
1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate
CID 11386331
diphenyliodanium;4-fluorobenzenesulfonate
CID 22935103
(3-methoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 73293132

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate (CID 10528781) is (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate is COc1cccc([I+]c2ccccc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is YMCRAVHNOBTCPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12IO.C7H8O3S/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate?
(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 482.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10528781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).