diphenyliodanium;4-methylbenzenesulfonate

C19H17IO3S — CID 22723

IUPACdiphenyliodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C7H8O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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
InChIKeyUMIKAXKFQJWKCV-UHFFFAOYSA-M
MW452.31 g/mol
LogP0.71
Rot. Bonds3

About diphenyliodanium;4-methylbenzenesulfonate

diphenyliodanium;4-methylbenzenesulfonate (PubChem CID 22723) has the molecular formula C19H17IO3S and a molecular weight of 452.31 g/mol. Its IUPAC name is diphenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namediphenyliodanium;4-methylbenzenesulfonate
PubChem CID22723
Molecular FormulaC19H17IO3S
Molecular Weight452.31 g/mol
Exact Mass451.99
IUPAC Namediphenyliodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C7H8O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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
InChIKeyUMIKAXKFQJWKCV-UHFFFAOYSA-M
XLogP0.71
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 50.71
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 diphenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of diphenyliodanium;4-methylbenzenesulfonate (CID 22723) is diphenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for diphenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for diphenyliodanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;4-methylbenzenesulfonate?
The InChIKey is UMIKAXKFQJWKCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I.C7H8O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;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 diphenyliodanium;4-methylbenzenesulfonate?
diphenyliodanium;4-methylbenzenesulfonate has a molecular weight of 452.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).