4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid

C19H18I2O7S — CID 176623767

IUPAC4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(OC(=O)COC(=O)c2cccc(I)c2I)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C19H18I2O7S/c1-10(2)14-8-12(7-11(3)18(14)29(24,25)26)28-16(22)9-27-19(23)13-5-4-6-15(20)17(13)21/h4-8,10H,9H2,1-3H3,(H,24,25,26)
InChIKeyOGKFWMHBHCHVKK-UHFFFAOYSA-N
MW644.22 g/mol
LogP4.34
Rot. Bonds6

About 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid

4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid (PubChem CID 176623767) has the molecular formula C19H18I2O7S and a molecular weight of 644.22 g/mol. Its IUPAC name is 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid
PubChem CID176623767
Molecular FormulaC19H18I2O7S
Molecular Weight644.22 g/mol
Exact Mass643.89
IUPAC Name4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(OC(=O)COC(=O)c2cccc(I)c2I)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C19H18I2O7S/c1-10(2)14-8-12(7-11(3)18(14)29(24,25)26)28-16(22)9-27-19(23)13-5-4-6-15(20)17(13)21/h4-8,10H,9H2,1-3H3,(H,24,25,26)
InChIKeyOGKFWMHBHCHVKK-UHFFFAOYSA-N
XLogP4.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462
4-(2,3-diiodobenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 170530917
4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531291
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747
4-[2-(2,3,4,5-tetraiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531246
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131585
4-(3,4-diiodophenoxy)carbonyl-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176623759
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid (CID 176623767) is 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid is Cc1cc(OC(=O)COC(=O)c2cccc(I)c2I)cc(C(C)C)c1S(=O)(=O)O.
What is the InChIKey of 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid?
The InChIKey is OGKFWMHBHCHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18I2O7S/c1-10(2)14-8-12(7-11(3)18(14)29(24,25)26)28-16(22)9-27-19(23)13-5-4-6-15(20)17(13)21/h4-8,10H,9H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid?
4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid has a molecular weight of 644.22 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-diiodobenzoyl)oxyacetyl]oxy-2-methyl-6-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 176623767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).