2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate

C23H21I2O5S- — CID 170531332

IUPAC2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)c(I)c1
InChIInChI=1S/C23H22I2O5S/c24-19-3-1-14(10-20(19)25)23(26)30-17-2-4-21(31(27,28)29)18(11-17)22-15-6-12-5-13(8-15)9-16(22)7-12/h1-4,10-13,15-16,22H,5-9H2,(H,27,28,29)/p-1
InChIKeyLFIYBZVHKDHRHU-UHFFFAOYSA-M
MW663.29 g/mol
LogP5.56
Rot. Bonds4

About 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate

2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate (PubChem CID 170531332) has the molecular formula C23H21I2O5S- and a molecular weight of 663.29 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
PubChem CID170531332
Molecular FormulaC23H21I2O5S-
Molecular Weight663.29 g/mol
Exact Mass662.92
IUPAC Name2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)c(I)c1
InChIInChI=1S/C23H22I2O5S/c24-19-3-1-14(10-20(19)25)23(26)30-17-2-4-21(31(27,28)29)18(11-17)22-15-6-12-5-13(8-15)9-16(22)7-12/h1-4,10-13,15-16,22H,5-9H2,(H,27,28,29)/p-1
InChIKeyLFIYBZVHKDHRHU-UHFFFAOYSA-M
XLogP5.56
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.29
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170531405
2-(2-adamantyl)-4-(4-iodobenzoyl)oxybenzenesulfonic acid
CID 170530843
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-diiodobenzoyl)oxybenzenesulfonic acid
CID 170531371
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate
CID 176623674
2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531045
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate (CID 170531332) is 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])c(C2C3CC4CC(C3)CC2C4)c1)c1ccc(I)c(I)c1.
What is the InChIKey of 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate?
The InChIKey is LFIYBZVHKDHRHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22I2O5S/c24-19-3-1-14(10-20(19)25)23(26)30-17-2-4-21(31(27,28)29)18(11-17)22-15-6-12-5-13(8-15)9-16(22)7-12/h1-4,10-13,15-16,22H,5-9H2,(H,27,28,29)/p-1.
What are the key properties of 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate?
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate has a molecular weight of 663.29 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 170531332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).