2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid

C23H25I3O9S — CID 153471795

IUPAC2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
SMILESO=C(CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)OCCS(=O)(=O)O
InChIInChI=1S/C23H25I3O9S/c24-15-6-16(19(26)17(25)7-15)20(28)35-23-10-13-5-14(11-23)9-22(8-13,12-23)21(29)34-2-1-18(27)33-3-4-36(30,31)32/h6-7,13-14H,1-5,8-12H2,(H,30,31,32)
InChIKeyWMCPCEVAPZGPCD-UHFFFAOYSA-N
MW858.22 g/mol
LogP4.36
Rot. Bonds9

About 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid

2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid (PubChem CID 153471795) has the molecular formula C23H25I3O9S and a molecular weight of 858.22 g/mol. Its IUPAC name is 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
PubChem CID153471795
Molecular FormulaC23H25I3O9S
Molecular Weight858.22 g/mol
Exact Mass857.84
IUPAC Name2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
SMILESO=C(CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)OCCS(=O)(=O)O
InChIInChI=1S/C23H25I3O9S/c24-15-6-16(19(26)17(25)7-15)20(28)35-23-10-13-5-14(11-23)9-22(8-13,12-23)21(29)34-2-1-18(27)33-3-4-36(30,31)32/h6-7,13-14H,1-5,8-12H2,(H,30,31,32)
InChIKeyWMCPCEVAPZGPCD-UHFFFAOYSA-N
XLogP4.36
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500858.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid 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

2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 170531215
3-(2,3,5-triiodobenzoyl)oxyadamantane-1-sulfonate
CID 153471770
2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 170531093
1,1-difluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 166044245
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
3-[3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid
CID 159417260
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
2-(2-bicyclo[2.2.1]heptanyl)-6-propan-2-yl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 170531376
2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 177111084
1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
CID 166044306
3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate
CID 157130430

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid?
The IUPAC name of 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid (CID 153471795) is 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid?
The canonical SMILES for 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid is O=C(CCOC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)OCCS(=O)(=O)O.
What is the InChIKey of 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid?
The InChIKey is WMCPCEVAPZGPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25I3O9S/c24-15-6-16(19(26)17(25)7-15)20(28)35-23-10-13-5-14(11-23)9-22(8-13,12-23)21(29)34-2-1-18(27)33-3-4-36(30,31)32/h6-7,13-14H,1-5,8-12H2,(H,30,31,32).
What are the key properties of 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid?
2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid has a molecular weight of 858.22 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 153471795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).