3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate

C11H7I2O6S- — CID 168744725

IUPAC3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate
SMILESO=C(CS)OCC(=O)Oc1c(I)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C11H8I2O6S/c12-5-1-6(11(16)17)10(7(13)2-5)19-8(14)3-18-9(15)4-20/h1-2,20H,3-4H2,(H,16,17)/p-1
InChIKeySEVJEJVBVBWDKW-UHFFFAOYSA-M
MW521.05 g/mol
LogP0.64
Rot. Bonds5

About 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate

3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate (PubChem CID 168744725) has the molecular formula C11H7I2O6S- and a molecular weight of 521.05 g/mol. Its IUPAC name is 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate.

Molecular Properties

Compound Name3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate
PubChem CID168744725
Molecular FormulaC11H7I2O6S-
Molecular Weight521.05 g/mol
Exact Mass520.81
IUPAC Name3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate
SMILESO=C(CS)OCC(=O)Oc1c(I)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C11H8I2O6S/c12-5-1-6(11(16)17)10(7(13)2-5)19-8(14)3-18-9(15)4-20/h1-2,20H,3-4H2,(H,16,17)/p-1
InChIKeySEVJEJVBVBWDKW-UHFFFAOYSA-M
XLogP0.64
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.05
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate?
The IUPAC name of 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate (CID 168744725) is 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate.
What is the SMILES notation for 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate?
The canonical SMILES for 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate is O=C(CS)OCC(=O)Oc1c(I)cc(I)cc1C(=O)[O-].
What is the InChIKey of 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate?
The InChIKey is SEVJEJVBVBWDKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8I2O6S/c12-5-1-6(11(16)17)10(7(13)2-5)19-8(14)3-18-9(15)4-20/h1-2,20H,3-4H2,(H,16,17)/p-1.
What are the key properties of 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate?
3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate has a molecular weight of 521.05 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate is sourced from PubChem (CID 168744725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).