2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid

C23H22I2O5S — CID 170531371

IUPAC2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1)c1cccc(I)c1I
InChIInChI=1S/C23H22I2O5S/c24-19-3-1-2-17(22(19)25)23(26)30-16-4-5-20(31(27,28)29)18(11-16)21-14-7-12-6-13(9-14)10-15(21)8-12/h1-5,11-15,21H,6-10H2,(H,27,28,29)
InChIKeyJXLZTEAXKFZEJB-UHFFFAOYSA-N
MW664.30 g/mol
LogP5.90
Rot. Bonds4

About 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid

2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid (PubChem CID 170531371) has the molecular formula C23H22I2O5S and a molecular weight of 664.30 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid
PubChem CID170531371
Molecular FormulaC23H22I2O5S
Molecular Weight664.30 g/mol
Exact Mass663.93
IUPAC Name2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1)c1cccc(I)c1I
InChIInChI=1S/C23H22I2O5S/c24-19-3-1-2-17(22(19)25)23(26)30-16-4-5-20(31(27,28)29)18(11-16)21-14-7-12-6-13(9-14)10-15(21)8-12/h1-5,11-15,21H,6-10H2,(H,27,28,29)
InChIKeyJXLZTEAXKFZEJB-UHFFFAOYSA-N
XLogP5.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.30
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
CID 170530843
2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623792
2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
CID 170531332
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
2-cyclohexyl-4-[2-(2,3-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530839
2-(2-adamantyl)-4-[2-(2,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170530943
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
phenyl 2-iodobenzoate
CID 11416063
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-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid (CID 170531371) is 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1)c1cccc(I)c1I.
What is the InChIKey of 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is JXLZTEAXKFZEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22I2O5S/c24-19-3-1-2-17(22(19)25)23(26)30-16-4-5-20(31(27,28)29)18(11-16)21-14-7-12-6-13(9-14)10-15(21)8-12/h1-5,11-15,21H,6-10H2,(H,27,28,29).
What are the key properties of 2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid?
2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 664.30 g/mol, XLogP of 5.90, 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-diiodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 170531371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).