2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid

C23H21I3O5S — CID 176623792

IUPAC2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid
SMILESO=C(Oc1c(I)ccc(I)c1I)c1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C23H21I3O5S/c24-17-2-3-18(25)22(21(17)26)31-23(27)13-1-4-19(32(28,29)30)16(10-13)20-14-6-11-5-12(8-14)9-15(20)7-11/h1-4,10-12,14-15,20H,5-9H2,(H,28,29,30)
InChIKeyYSYAWRNKWDDPOJ-UHFFFAOYSA-N
MW790.19 g/mol
LogP6.51
Rot. Bonds4

About 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid

2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid (PubChem CID 176623792) has the molecular formula C23H21I3O5S and a molecular weight of 790.19 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid
PubChem CID176623792
Molecular FormulaC23H21I3O5S
Molecular Weight790.19 g/mol
Exact Mass789.82
IUPAC Name2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid
SMILESO=C(Oc1c(I)ccc(I)c1I)c1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C23H21I3O5S/c24-17-2-3-18(25)22(21(17)26)31-23(27)13-1-4-19(32(28,29)30)16(10-13)20-14-6-11-5-12(8-14)9-15(20)7-11/h1-4,10-12,14-15,20H,5-9H2,(H,28,29,30)
InChIKeyYSYAWRNKWDDPOJ-UHFFFAOYSA-N
XLogP6.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.19
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic 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-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
CID 170530843
2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid
CID 170531371
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
CID 170531332
2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170531405
2-(2-adamantyl)-4-[2-(2,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170530943
3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid
CID 89394854
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
CID 171055409
2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531045
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate
CID 176623674
(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
CID 146201354
5-methyl-2-propan-2-yl-4-(2,3,4-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623747

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid?
The IUPAC name of 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid (CID 176623792) is 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid?
The canonical SMILES for 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid is O=C(Oc1c(I)ccc(I)c1I)c1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid?
The InChIKey is YSYAWRNKWDDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21I3O5S/c24-17-2-3-18(25)22(21(17)26)31-23(27)13-1-4-19(32(28,29)30)16(10-13)20-14-6-11-5-12(8-14)9-15(20)7-11/h1-4,10-12,14-15,20H,5-9H2,(H,28,29,30).
What are the key properties of 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid?
2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid has a molecular weight of 790.19 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid is sourced from PubChem (CID 176623792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).