(5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate

C19H17BrINO4S — CID 71619127

IUPAC(5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1ccc([I+]c2ccc(Br)cn2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H10BrINO.C7H8O3S/c1-16-11-5-3-10(4-6-11)14-12-7-2-9(13)8-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIBSVDQLOWNHDHU-UHFFFAOYSA-M
MW562.22 g/mol
LogP0.88
Rot. Bonds4

About (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate

(5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate (PubChem CID 71619127) has the molecular formula C19H17BrINO4S and a molecular weight of 562.22 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
PubChem CID71619127
Molecular FormulaC19H17BrINO4S
Molecular Weight562.22 g/mol
Exact Mass560.91
IUPAC Name(5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1ccc([I+]c2ccc(Br)cn2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H10BrINO.C7H8O3S/c1-16-11-5-3-10(4-6-11)14-12-7-2-9(13)8-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIBSVDQLOWNHDHU-UHFFFAOYSA-M
XLogP0.88
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.22
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate
CID 172779485
N-(5-bromo-2-pyridinyl)-4-methylbenzenesulfonamide
CID 673877
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
hydroxy-(3-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 160869400
tris(5-(4-methoxyphenyl)-1H-pyrazol-2-ium);tris(4-methylbenzenesulfonate)
CID 139196449
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
The IUPAC name of (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate (CID 71619127) is (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate.
What is the SMILES notation for (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
The canonical SMILES for (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate is COc1ccc([I+]c2ccc(Br)cn2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
The InChIKey is IBSVDQLOWNHDHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10BrINO.C7H8O3S/c1-16-11-5-3-10(4-6-11)14-12-7-2-9(13)8-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate?
(5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate has a molecular weight of 562.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 71619127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).