(diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate

C19H17IO3S — CID 12566901

IUPAC(diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17IO3S/c1-16-12-14-19(15-13-16)24(21,22)23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyXBKVBPZGRMBIEB-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.86
Rot. Bonds5

About (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate

(diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate (PubChem CID 12566901) has the molecular formula C19H17IO3S and a molecular weight of 452.31 g/mol. Its IUPAC name is (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate
PubChem CID12566901
Molecular FormulaC19H17IO3S
Molecular Weight452.31 g/mol
Exact Mass451.99
IUPAC Name(diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17IO3S/c1-16-12-14-19(15-13-16)24(21,22)23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyXBKVBPZGRMBIEB-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate?
The IUPAC name of (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate (CID 12566901) is (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate?
The canonical SMILES for (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate?
The InChIKey is XBKVBPZGRMBIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IO3S/c1-16-12-14-19(15-13-16)24(21,22)23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate?
(diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate has a molecular weight of 452.31 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (diphenyl-λ3-iodanyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12566901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).