4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid

C15H10I2O7S — CID 170531291

IUPAC4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
SMILESO=C(COC(=O)c1cc(I)ccc1I)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H10I2O7S/c16-9-1-6-13(17)12(7-9)15(19)23-8-14(18)24-10-2-4-11(5-3-10)25(20,21)22/h1-7H,8H2,(H,20,21,22)
InChIKeyMUZRSSVBIWQDSZ-UHFFFAOYSA-N
MW588.11 g/mol
LogP2.90
Rot. Bonds5

About 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid

4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid (PubChem CID 170531291) has the molecular formula C15H10I2O7S and a molecular weight of 588.11 g/mol. Its IUPAC name is 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
PubChem CID170531291
Molecular FormulaC15H10I2O7S
Molecular Weight588.11 g/mol
Exact Mass587.82
IUPAC Name4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
SMILESO=C(COC(=O)c1cc(I)ccc1I)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H10I2O7S/c16-9-1-6-13(17)12(7-9)15(19)23-8-14(18)24-10-2-4-11(5-3-10)25(20,21)22/h1-7H,8H2,(H,20,21,22)
InChIKeyMUZRSSVBIWQDSZ-UHFFFAOYSA-N
XLogP2.90
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.11
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid (CID 170531291) is 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid is O=C(COC(=O)c1cc(I)ccc1I)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
The InChIKey is MUZRSSVBIWQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10I2O7S/c16-9-1-6-13(17)12(7-9)15(19)23-8-14(18)24-10-2-4-11(5-3-10)25(20,21)22/h1-7H,8H2,(H,20,21,22).
What are the key properties of 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid has a molecular weight of 588.11 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170531291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).