2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid

C19H16I4O5S — CID 170531251

IUPAC2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1cc(I)c(I)c(I)c1I
InChIInChI=1S/C19H16I4O5S/c20-14-9-13(16(21)18(23)17(14)22)19(24)28-11-6-7-15(29(25,26)27)12(8-11)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,25,26,27)
InChIKeyAOKVGKHYYVJPHW-UHFFFAOYSA-N
MW864.01 g/mol
LogP6.62
Rot. Bonds4

About 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid

2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid (PubChem CID 170531251) has the molecular formula C19H16I4O5S and a molecular weight of 864.01 g/mol. Its IUPAC name is 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
PubChem CID170531251
Molecular FormulaC19H16I4O5S
Molecular Weight864.01 g/mol
Exact Mass863.69
IUPAC Name2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1cc(I)c(I)c(I)c1I
InChIInChI=1S/C19H16I4O5S/c20-14-9-13(16(21)18(23)17(14)22)19(24)28-11-6-7-15(29(25,26)27)12(8-11)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,25,26,27)
InChIKeyAOKVGKHYYVJPHW-UHFFFAOYSA-N
XLogP6.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.01
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
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
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
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-(2,3-diiodobenzoyl)oxybenzenesulfonic acid
CID 170531371
2-cyclohexyl-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531045
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
2-cyclohexylbenzenesulfonic acid
CID 14574322
2-cyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethylsulfanyl)naphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177111573

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid (CID 170531251) is 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1cc(I)c(I)c(I)c1I.
What is the InChIKey of 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is AOKVGKHYYVJPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16I4O5S/c20-14-9-13(16(21)18(23)17(14)22)19(24)28-11-6-7-15(29(25,26)27)12(8-11)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,25,26,27).
What are the key properties of 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid?
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 864.01 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 170531251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).