2-iodosyl-1,3,5-trimethylbenzene dibenzoate

C23H21IO5-2 — CID 22159621

IUPAC2-iodosyl-1,3,5-trimethylbenzene dibenzoate
SMILESCc1cc(C)c(I=O)c(C)c1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C9H11IO.2C7H6O2/c1-6-4-7(2)9(10-11)8(3)5-6;2*8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3;2*1-5H,(H,8,9)/p-2
InChIKeyVBPWEWXVTFQGJS-UHFFFAOYSA-L
MW504.32 g/mol
LogP3.20
Rot. Bonds3

About 2-iodosyl-1,3,5-trimethylbenzene dibenzoate

2-iodosyl-1,3,5-trimethylbenzene dibenzoate (PubChem CID 22159621) has the molecular formula C23H21IO5-2 and a molecular weight of 504.32 g/mol. Its IUPAC name is 2-iodosyl-1,3,5-trimethylbenzene dibenzoate.

Molecular Properties

Compound Name2-iodosyl-1,3,5-trimethylbenzene dibenzoate
PubChem CID22159621
Molecular FormulaC23H21IO5-2
Molecular Weight504.32 g/mol
Exact Mass504.04
IUPAC Name2-iodosyl-1,3,5-trimethylbenzene dibenzoate
SMILESCc1cc(C)c(I=O)c(C)c1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C9H11IO.2C7H6O2/c1-6-4-7(2)9(10-11)8(3)5-6;2*8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3;2*1-5H,(H,8,9)/p-2
InChIKeyVBPWEWXVTFQGJS-UHFFFAOYSA-L
XLogP3.20
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodosyl-1,3,5-trimethylbenzene dibenzoate?
The IUPAC name of 2-iodosyl-1,3,5-trimethylbenzene dibenzoate (CID 22159621) is 2-iodosyl-1,3,5-trimethylbenzene dibenzoate.
What is the SMILES notation for 2-iodosyl-1,3,5-trimethylbenzene dibenzoate?
The canonical SMILES for 2-iodosyl-1,3,5-trimethylbenzene dibenzoate is Cc1cc(C)c(I=O)c(C)c1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of 2-iodosyl-1,3,5-trimethylbenzene dibenzoate?
The InChIKey is VBPWEWXVTFQGJS-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H11IO.2C7H6O2/c1-6-4-7(2)9(10-11)8(3)5-6;2*8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3;2*1-5H,(H,8,9)/p-2.
What are the key properties of 2-iodosyl-1,3,5-trimethylbenzene dibenzoate?
2-iodosyl-1,3,5-trimethylbenzene dibenzoate has a molecular weight of 504.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosyl-1,3,5-trimethylbenzene dibenzoate is sourced from PubChem (CID 22159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).