2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid

C15H8I3NO9S — CID 167676817

IUPAC2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Oc1cccc(C(=O)Oc2c(I)cc(I)cc2I)c1[N+](=O)[O-]
InChIInChI=1S/C15H8I3NO9S/c16-7-4-9(17)14(10(18)5-7)28-15(21)8-2-1-3-11(13(8)19(22)23)27-12(20)6-29(24,25)26/h1-5H,6H2,(H,24,25,26)
InChIKeyMUTPLCYCGUTXBS-UHFFFAOYSA-N
MW759.01 g/mol
LogP3.42
Rot. Bonds6

About 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid

2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid (PubChem CID 167676817) has the molecular formula C15H8I3NO9S and a molecular weight of 759.01 g/mol. Its IUPAC name is 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid
PubChem CID167676817
Molecular FormulaC15H8I3NO9S
Molecular Weight759.01 g/mol
Exact Mass758.71
IUPAC Name2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Oc1cccc(C(=O)Oc2c(I)cc(I)cc2I)c1[N+](=O)[O-]
InChIInChI=1S/C15H8I3NO9S/c16-7-4-9(17)14(10(18)5-7)28-15(21)8-2-1-3-11(13(8)19(22)23)27-12(20)6-29(24,25)26/h1-5H,6H2,(H,24,25,26)
InChIKeyMUTPLCYCGUTXBS-UHFFFAOYSA-N
XLogP3.42
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.01
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 166044267
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237637
2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131585
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 134237615
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
CID 167388491
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 167569413
2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 167650780
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate
CID 174666000
2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid
CID 176596858
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid (CID 167676817) is 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)Oc1cccc(C(=O)Oc2c(I)cc(I)cc2I)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid?
The InChIKey is MUTPLCYCGUTXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8I3NO9S/c16-7-4-9(17)14(10(18)5-7)28-15(21)8-2-1-3-11(13(8)19(22)23)27-12(20)6-29(24,25)26/h1-5H,6H2,(H,24,25,26).
What are the key properties of 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid?
2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid has a molecular weight of 759.01 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-3-(2,4,6-triiodophenoxy)carbonylphenoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167676817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).