4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium

C20H19IO3S — CID 11762388

IUPAC4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc([I+]c2ccccc2)c1
InChIInChI=1S/C13H12I.C7H8O3S/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;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
InChIKeyNHXLLAWBDMQORJ-UHFFFAOYSA-M
MW466.34 g/mol
LogP1.02
Rot. Bonds3

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

4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium (PubChem CID 11762388) has the molecular formula C20H19IO3S and a molecular weight of 466.34 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium
PubChem CID11762388
Molecular FormulaC20H19IO3S
Molecular Weight466.34 g/mol
Exact Mass466.01
IUPAC Name4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc([I+]c2ccccc2)c1
InChIInChI=1S/C13H12I.C7H8O3S/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;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
InChIKeyNHXLLAWBDMQORJ-UHFFFAOYSA-M
XLogP1.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium?
The IUPAC name of 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium (CID 11762388) is 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium.
What is the SMILES notation for 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium?
The canonical SMILES for 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc([I+]c2ccccc2)c1.
What is the InChIKey of 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium?
The InChIKey is NHXLLAWBDMQORJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12I.C7H8O3S/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;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 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium?
4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium has a molecular weight of 466.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium is sourced from PubChem (CID 11762388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).