(diphenyl-λ3-iodanyl) methyl sulfate

C13H13IO4S — CID 140653140

IUPAC(diphenyl-λ3-iodanyl) methyl sulfate
SMILESCOS(=O)(=O)OI(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H13IO4S/c1-17-19(15,16)18-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyKGZDORNFIKPUFN-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.06
Rot. Bonds5

About (diphenyl-λ3-iodanyl) methyl sulfate

(diphenyl-λ3-iodanyl) methyl sulfate (PubChem CID 140653140) has the molecular formula C13H13IO4S and a molecular weight of 392.21 g/mol. Its IUPAC name is (diphenyl-λ3-iodanyl) methyl sulfate.

Molecular Properties

Compound Name(diphenyl-λ3-iodanyl) methyl sulfate
PubChem CID140653140
Molecular FormulaC13H13IO4S
Molecular Weight392.21 g/mol
Exact Mass391.96
IUPAC Name(diphenyl-λ3-iodanyl) methyl sulfate
SMILESCOS(=O)(=O)OI(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H13IO4S/c1-17-19(15,16)18-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyKGZDORNFIKPUFN-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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) methyl sulfate?
The IUPAC name of (diphenyl-λ3-iodanyl) methyl sulfate (CID 140653140) is (diphenyl-λ3-iodanyl) methyl sulfate.
What is the SMILES notation for (diphenyl-λ3-iodanyl) methyl sulfate?
The canonical SMILES for (diphenyl-λ3-iodanyl) methyl sulfate is COS(=O)(=O)OI(c1ccccc1)c1ccccc1.
What is the InChIKey of (diphenyl-λ3-iodanyl) methyl sulfate?
The InChIKey is KGZDORNFIKPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO4S/c1-17-19(15,16)18-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of (diphenyl-λ3-iodanyl) methyl sulfate?
(diphenyl-λ3-iodanyl) methyl sulfate has a molecular weight of 392.21 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diphenyl-λ3-iodanyl) methyl sulfate is sourced from PubChem (CID 140653140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).