diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate

C25H21IO6S2 — CID 18432134

IUPACdiphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C13H12O6S2.C12H10I/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-9H,1H3,(H,14,15,16);1-10H/q;+1/p-1
InChIKeyYBPTZBCWGJRZPT-UHFFFAOYSA-M
MW608.48 g/mol
LogP1.48
Rot. Bonds6

About diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate

diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 18432134) has the molecular formula C25H21IO6S2 and a molecular weight of 608.48 g/mol. Its IUPAC name is diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Namediphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
PubChem CID18432134
Molecular FormulaC25H21IO6S2
Molecular Weight608.48 g/mol
Exact Mass607.98
IUPAC Namediphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C13H12O6S2.C12H10I/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-9H,1H3,(H,14,15,16);1-10H/q;+1/p-1
InChIKeyYBPTZBCWGJRZPT-UHFFFAOYSA-M
XLogP1.48
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 54768742
diphenyliodanium;4-fluorobenzenesulfonate
CID 22935103
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate
CID 54756706
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
CID 167343884
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575

Frequently Asked Questions

What is the IUPAC name of diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate (CID 18432134) is diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is YBPTZBCWGJRZPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O6S2.C12H10I/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-9H,1H3,(H,14,15,16);1-10H/q;+1/p-1.
What are the key properties of diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate?
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 608.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 18432134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).