2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate

C19H16I3O5S- — CID 170531160

IUPAC2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c(C2CCCCC2)c1)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C19H17I3O5S/c20-15-8-12(9-16(21)18(15)22)19(23)27-13-6-7-17(28(24,25)26)14(10-13)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,24,25,26)/p-1
InChIKeyLJSXVHOLYUENMS-UHFFFAOYSA-M
MW737.11 g/mol
LogP5.67
Rot. Bonds4

About 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate

2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate (PubChem CID 170531160) has the molecular formula C19H16I3O5S- and a molecular weight of 737.11 g/mol. Its IUPAC name is 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
PubChem CID170531160
Molecular FormulaC19H16I3O5S-
Molecular Weight737.11 g/mol
Exact Mass736.79
IUPAC Name2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c(C2CCCCC2)c1)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C19H17I3O5S/c20-15-8-12(9-16(21)18(15)22)19(23)27-13-6-7-17(28(24,25)26)14(10-13)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,24,25,26)/p-1
InChIKeyLJSXVHOLYUENMS-UHFFFAOYSA-M
XLogP5.67
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.11
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate
CID 176623674
2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
CID 170531332
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
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-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate
CID 160507864
[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
CID 46494976
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate (CID 170531160) is 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])c(C2CCCCC2)c1)c1cc(I)c(I)c(I)c1.
What is the InChIKey of 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate?
The InChIKey is LJSXVHOLYUENMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17I3O5S/c20-15-8-12(9-16(21)18(15)22)19(23)27-13-6-7-17(28(24,25)26)14(10-13)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,24,25,26)/p-1.
What are the key properties of 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate?
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate has a molecular weight of 737.11 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 170531160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).