sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid

C20H8I4NaO5+ — CID 54609388

IUPACsodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.[Na+]
InChIInChI=1S/C20H8I4O5.Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;/h1-6,25H,(H,27,28);/q;+1
InChIKeyOZWUZVBLUVAWMT-UHFFFAOYSA-N
MW858.88 g/mol
LogP3.39
Rot. Bonds2

About sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid

sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 54609388) has the molecular formula C20H8I4NaO5+ and a molecular weight of 858.88 g/mol. Its IUPAC name is sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Namesodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
PubChem CID54609388
Molecular FormulaC20H8I4NaO5+
Molecular Weight858.88 g/mol
Exact Mass858.64
IUPAC Namesodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.[Na+]
InChIInChI=1S/C20H8I4O5.Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;/h1-6,25H,(H,27,28);/q;+1
InChIKeyOZWUZVBLUVAWMT-UHFFFAOYSA-N
XLogP3.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500858.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid (CID 54609388) is sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.[Na+].
What is the InChIKey of sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is OZWUZVBLUVAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8I4O5.Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;/h1-6,25H,(H,27,28);/q;+1.
What are the key properties of sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 858.88 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 54609388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).