2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid

C16H11I3O7S — CID 159497197

IUPAC2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1cccc(OC(=O)c2cc(I)cc(I)c2I)c1
InChIInChI=1S/C16H11I3O7S/c17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-2-9(6-11)15(20)25-4-5-27(22,23)24/h1-3,6-8H,4-5H2,(H,22,23,24)
InChIKeyJXECEHKKBSOJTF-UHFFFAOYSA-N
MW728.04 g/mol
LogP3.76
Rot. Bonds6

About 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid

2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid (PubChem CID 159497197) has the molecular formula C16H11I3O7S and a molecular weight of 728.04 g/mol. Its IUPAC name is 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
PubChem CID159497197
Molecular FormulaC16H11I3O7S
Molecular Weight728.04 g/mol
Exact Mass727.74
IUPAC Name2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1cccc(OC(=O)c2cc(I)cc(I)c2I)c1
InChIInChI=1S/C16H11I3O7S/c17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-2-9(6-11)15(20)25-4-5-27(22,23)24/h1-3,6-8H,4-5H2,(H,22,23,24)
InChIKeyJXECEHKKBSOJTF-UHFFFAOYSA-N
XLogP3.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.04
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 167569413
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 134237615
2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 167650780
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid
CID 88818077
2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid
CID 146530725
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid (CID 159497197) is 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1cccc(OC(=O)c2cc(I)cc(I)c2I)c1.
What is the InChIKey of 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
The InChIKey is JXECEHKKBSOJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11I3O7S/c17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-2-9(6-11)15(20)25-4-5-27(22,23)24/h1-3,6-8H,4-5H2,(H,22,23,24).
What are the key properties of 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid has a molecular weight of 728.04 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 159497197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).