2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid

C14H8I2O7S — CID 177131225

IUPAC2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccccc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C14H8I2O7S/c15-10-6-9(7-11(16)12(10)24(19,20)21)23-14(18)13(17)22-8-4-2-1-3-5-8/h1-7H,(H,19,20,21)
InChIKeyDEUPDCBPNCRJSC-UHFFFAOYSA-N
MW574.09 g/mol
LogP2.65
Rot. Bonds3

About 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid

2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid (PubChem CID 177131225) has the molecular formula C14H8I2O7S and a molecular weight of 574.09 g/mol. Its IUPAC name is 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
PubChem CID177131225
Molecular FormulaC14H8I2O7S
Molecular Weight574.09 g/mol
Exact Mass573.81
IUPAC Name2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccccc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C14H8I2O7S/c15-10-6-9(7-11(16)12(10)24(19,20)21)23-14(18)13(17)22-8-4-2-1-3-5-8/h1-7H,(H,19,20,21)
InChIKeyDEUPDCBPNCRJSC-UHFFFAOYSA-N
XLogP2.65
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.09
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
CID 177131239
2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
CID 177131793
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
diphenyl oxalate;ethane
CID 162013592
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003
2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid
CID 177131914
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
CID 177131545
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid (CID 177131225) is 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid is O=C(Oc1ccccc1)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.
What is the InChIKey of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?
The InChIKey is DEUPDCBPNCRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8I2O7S/c15-10-6-9(7-11(16)12(10)24(19,20)21)23-14(18)13(17)22-8-4-2-1-3-5-8/h1-7H,(H,19,20,21).
What are the key properties of 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid?
2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid has a molecular weight of 574.09 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid is sourced from PubChem (CID 177131225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).