2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid

C16H10I3NO9S — CID 167569413

IUPAC2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10I3NO9S/c17-8-5-11(14(19)12(18)6-8)16(22)29-9-1-2-10(13(7-9)20(23)24)15(21)28-3-4-30(25,26)27/h1-2,5-7H,3-4H2,(H,25,26,27)
InChIKeyJDIYEWWIOPANKW-UHFFFAOYSA-N
MW773.03 g/mol
LogP3.67
Rot. Bonds7

About 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid

2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid (PubChem CID 167569413) has the molecular formula C16H10I3NO9S and a molecular weight of 773.03 g/mol. Its IUPAC name is 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
PubChem CID167569413
Molecular FormulaC16H10I3NO9S
Molecular Weight773.03 g/mol
Exact Mass772.72
IUPAC Name2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10I3NO9S/c17-8-5-11(14(19)12(18)6-8)16(22)29-9-1-2-10(13(7-9)20(23)24)15(21)28-3-4-30(25,26)27/h1-2,5-7H,3-4H2,(H,25,26,27)
InChIKeyJDIYEWWIOPANKW-UHFFFAOYSA-N
XLogP3.67
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.03
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 159497197
2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 167650780
1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 166044245
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 166044340
3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 166044366
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate
CID 166044355
2-[2-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonic acid
CID 146530725
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 134237615
1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
CID 166044306

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid (CID 167569413) is 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
The InChIKey is JDIYEWWIOPANKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10I3NO9S/c17-8-5-11(14(19)12(18)6-8)16(22)29-9-1-2-10(13(7-9)20(23)24)15(21)28-3-4-30(25,26)27/h1-2,5-7H,3-4H2,(H,25,26,27).
What are the key properties of 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid?
2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid has a molecular weight of 773.03 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 167569413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).