bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate

C23H21IO5S — CID 22630629

IUPACbis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)[I+]C(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H14IO2.C7H8O3S/c1-11-3-7-13(8-4-11)15(18)17-16(19)14-9-5-12(2)6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKGUZHILQWSEKQB-UHFFFAOYSA-M
MW536.39 g/mol
LogP1.27
Rot. Bonds5

About bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate

bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate (PubChem CID 22630629) has the molecular formula C23H21IO5S and a molecular weight of 536.39 g/mol. Its IUPAC name is bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
PubChem CID22630629
Molecular FormulaC23H21IO5S
Molecular Weight536.39 g/mol
Exact Mass536.02
IUPAC Namebis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)[I+]C(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H14IO2.C7H8O3S/c1-11-3-7-13(8-4-11)15(18)17-16(19)14-9-5-12(2)6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKGUZHILQWSEKQB-UHFFFAOYSA-M
XLogP1.27
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
bis(4-methylbenzoyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23504195
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
lithium 4-carboxybenzenesulfonate
CID 175581947
sodium 4-prop-1-en-2-ylbenzenesulfonate
CID 23696519
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate?
The IUPAC name of bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate (CID 22630629) is bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate.
What is the SMILES notation for bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate?
The canonical SMILES for bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate is Cc1ccc(C(=O)[I+]C(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate?
The InChIKey is KGUZHILQWSEKQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14IO2.C7H8O3S/c1-11-3-7-13(8-4-11)15(18)17-16(19)14-9-5-12(2)6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate?
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate has a molecular weight of 536.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22630629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).