2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid

C23H23IO5S — CID 170530843

IUPAC2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)cc1
InChIInChI=1S/C23H23IO5S/c24-18-3-1-15(2-4-18)23(25)29-19-5-6-21(30(26,27)28)20(12-19)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2,(H,26,27,28)
InChIKeyKZZIVWBMFRLTFQ-UHFFFAOYSA-N
MW538.40 g/mol
LogP5.30
Rot. Bonds4

About 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid

2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid (PubChem CID 170530843) has the molecular formula C23H23IO5S and a molecular weight of 538.40 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
PubChem CID170530843
Molecular FormulaC23H23IO5S
Molecular Weight538.40 g/mol
Exact Mass538.03
IUPAC Name2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)cc1
InChIInChI=1S/C23H23IO5S/c24-18-3-1-15(2-4-18)23(25)29-19-5-6-21(30(26,27)28)20(12-19)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2,(H,26,27,28)
InChIKeyKZZIVWBMFRLTFQ-UHFFFAOYSA-N
XLogP5.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 55.30
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-(2,3-diiodobenzoyl)oxybenzenesulfonic acid
CID 170531371
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
CID 170531332
2-(2-adamantyl)-4-(2,3,6-triiodophenoxy)carbonylbenzenesulfonic acid
CID 176623792
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-(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-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
(4-acetamidophenyl) 4-iodobenzoate
CID 51152655
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
(4-iodobenzoyl) 4-iodobenzenecarboperoxoate
CID 141495091
(4-iodophenyl) 3,4,5-trifluorobenzoate
CID 53433266
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid (CID 170530843) is 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)cc1.
What is the InChIKey of 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is KZZIVWBMFRLTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IO5S/c24-18-3-1-15(2-4-18)23(25)29-19-5-6-21(30(26,27)28)20(12-19)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2,(H,26,27,28).
What are the key properties of 2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid?
2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 538.40 g/mol, XLogP of 5.30, 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-(4-iodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 170530843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).