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

C27H23I3O9S2 — CID 170531265

IUPAC2-cyclohexyl-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC1C2OC(=O)C3C2SC1C3C(=O)Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C27H23I3O9S2/c28-12-8-15(20(30)16(29)9-12)25(31)38-21-22-24-19(27(33)39-22)18(23(21)40-24)26(32)37-13-6-7-17(41(34,35)36)14(10-13)11-4-2-1-3-5-11/h6-11,18-19,21-24H,1-5H2,(H,34,35,36)
InChIKeyUMNNHLHFWHBZSW-UHFFFAOYSA-N
MW936.32 g/mol
LogP5.58
Rot. Bonds6

About 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

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 (PubChem CID 170531265) has the molecular formula C27H23I3O9S2 and a molecular weight of 936.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyclohexyl-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID170531265
Molecular FormulaC27H23I3O9S2
Molecular Weight936.32 g/mol
Exact Mass935.79
IUPAC Name2-cyclohexyl-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC1C2OC(=O)C3C2SC1C3C(=O)Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C27H23I3O9S2/c28-12-8-15(20(30)16(29)9-12)25(31)38-21-22-24-19(27(33)39-22)18(23(21)40-24)26(32)37-13-6-7-17(41(34,35)36)14(10-13)11-4-2-1-3-5-11/h6-11,18-19,21-24H,1-5H2,(H,34,35,36)
InChIKeyUMNNHLHFWHBZSW-UHFFFAOYSA-N
XLogP5.58
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.32
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(2,3-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530839
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-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2-(2-adamantyl)-4-[2-(2,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170530943
4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530972
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531209
2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170531405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OC1C2OC(=O)C3C2SC1C3C(=O)Oc1ccc(S(=O)(=O)O)c(C2CCCCC2)c1)c1cc(I)cc(I)c1I.
What is the InChIKey of 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?
The InChIKey is UMNNHLHFWHBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23I3O9S2/c28-12-8-15(20(30)16(29)9-12)25(31)38-21-22-24-19(27(33)39-22)18(23(21)40-24)26(32)37-13-6-7-17(41(34,35)36)14(10-13)11-4-2-1-3-5-11/h6-11,18-19,21-24H,1-5H2,(H,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 936.32 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170531265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).