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

C19H19IO5S — CID 170531187

IUPAC2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccccc1I
InChIInChI=1S/C19H19IO5S/c20-17-9-5-4-8-15(17)19(21)25-14-10-11-18(26(22,23)24)16(12-14)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,22,23,24)
InChIKeyPZBOOYACNJBPTB-UHFFFAOYSA-N
MW486.33 g/mol
LogP4.80
Rot. Bonds4

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

2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid (PubChem CID 170531187) has the molecular formula C19H19IO5S and a molecular weight of 486.33 g/mol. Its IUPAC name is 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
PubChem CID170531187
Molecular FormulaC19H19IO5S
Molecular Weight486.33 g/mol
Exact Mass486.00
IUPAC Name2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccccc1I
InChIInChI=1S/C19H19IO5S/c20-17-9-5-4-8-15(17)19(21)25-14-10-11-18(26(22,23)24)16(12-14)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,22,23,24)
InChIKeyPZBOOYACNJBPTB-UHFFFAOYSA-N
XLogP4.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.80
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-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
2-(2-adamantyl)-4-(2,3-diiodobenzoyl)oxybenzenesulfonic acid
CID 170531371
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-cyclohexylbenzenesulfonic acid
CID 14574322
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
2-cyclohexyl-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531265
phenyl 2-iodobenzoate
CID 11416063
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid (CID 170531187) is 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccccc1I.
What is the InChIKey of 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is PZBOOYACNJBPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IO5S/c20-17-9-5-4-8-15(17)19(21)25-14-10-11-18(26(22,23)24)16(12-14)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,22,23,24).
What are the key properties of 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid?
2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 486.33 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 170531187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).