4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate

C21H14I3O7S- — CID 176596757

IUPAC4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate
SMILESO=C(OCCOc1ccc(S(=O)(=O)[O-])c(-c2ccccc2)c1)c1c(I)cc(I)c(O)c1I
InChIInChI=1S/C21H15I3O7S/c22-15-11-16(23)20(25)19(24)18(15)21(26)31-9-8-30-13-6-7-17(32(27,28)29)14(10-13)12-4-2-1-3-5-12/h1-7,10-11,25H,8-9H2,(H,27,28,29)/p-1
InChIKeyXRDOLAIJQJNPKS-UHFFFAOYSA-M
MW791.11 g/mol
LogP5.01
Rot. Bonds7

About 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate

4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate (PubChem CID 176596757) has the molecular formula C21H14I3O7S- and a molecular weight of 791.11 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate.

Molecular Properties

Compound Name4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate
PubChem CID176596757
Molecular FormulaC21H14I3O7S-
Molecular Weight791.11 g/mol
Exact Mass790.76
IUPAC Name4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate
SMILESO=C(OCCOc1ccc(S(=O)(=O)[O-])c(-c2ccccc2)c1)c1c(I)cc(I)c(O)c1I
InChIInChI=1S/C21H15I3O7S/c22-15-11-16(23)20(25)19(24)18(15)21(26)31-9-8-30-13-6-7-17(32(27,28)29)14(10-13)12-4-2-1-3-5-12/h1-7,10-11,25H,8-9H2,(H,27,28,29)/p-1
InChIKeyXRDOLAIJQJNPKS-UHFFFAOYSA-M
XLogP5.01
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.11
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-3-nitrobenzenesulfonate
CID 176596777
4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxycarbonyl]naphthalene-1-sulfonate
CID 176596859
2,6-dimethyl-4-[2-(2,4,6-triiodo-3-methoxybenzoyl)oxyethoxy]benzenesulfonate
CID 176596752
4-[2-(3-acetyloxy-2,4,6-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonic acid
CID 176596792
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176596854
4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate
CID 176750824
2-(4-sulfamoylphenoxy)ethyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 40661255
2-phenyl-4-(2-phenylethoxy)phenol
CID 57032824
4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176830313
sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate
CID 23674304
4,6-dihydroxy-5-(2-phenylethoxycarbonyl)benzene-1,3-disulfonic acid
CID 141411359
4-(2-ethoxyethoxy)-2-phenylbenzoic acid
CID 70387359

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate?
The IUPAC name of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate (CID 176596757) is 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate.
What is the SMILES notation for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate?
The canonical SMILES for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate is O=C(OCCOc1ccc(S(=O)(=O)[O-])c(-c2ccccc2)c1)c1c(I)cc(I)c(O)c1I.
What is the InChIKey of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate?
The InChIKey is XRDOLAIJQJNPKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15I3O7S/c22-15-11-16(23)20(25)19(24)18(15)21(26)31-9-8-30-13-6-7-17(32(27,28)29)14(10-13)12-4-2-1-3-5-12/h1-7,10-11,25H,8-9H2,(H,27,28,29)/p-1.
What are the key properties of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate?
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate has a molecular weight of 791.11 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate is sourced from PubChem (CID 176596757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).