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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Related Compounds

3,5-diiodo-2-methoxybenzoate
CID 21272597
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170530987
potassium 2-hydroxy-3,5-diiodobenzoate
CID 23716296
3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
CID 162452079
5-iodo-2-methoxy-3-methylbenzoate
CID 131739020
2-ethoxy-3,5-diiodobenzamide
CID 132591548
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
CID 15222634
2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 158042636
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
CID 69114631
2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate
CID 162451033
2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate
CID 168826387

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).