2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

C25H26I3O5S- — CID 170531052

IUPAC2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1cc(C2CCCCC2)c(S(=O)(=O)[O-])c(C2CCCCC2)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C25H27I3O5S/c26-17-11-21(23(28)22(27)12-17)25(29)33-18-13-19(15-7-3-1-4-8-15)24(34(30,31)32)20(14-18)16-9-5-2-6-10-16/h11-16H,1-10H2,(H,30,31,32)/p-1
InChIKeyRVHDCPKAJUVDBP-UHFFFAOYSA-M
MW819.26 g/mol
LogP7.72
Rot. Bonds5

About 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (PubChem CID 170531052) has the molecular formula C25H26I3O5S- and a molecular weight of 819.26 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
PubChem CID170531052
Molecular FormulaC25H26I3O5S-
Molecular Weight819.26 g/mol
Exact Mass818.86
IUPAC Name2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1cc(C2CCCCC2)c(S(=O)(=O)[O-])c(C2CCCCC2)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C25H27I3O5S/c26-17-11-21(23(28)22(27)12-17)25(29)33-18-13-19(15-7-3-1-4-8-15)24(34(30,31)32)20(14-18)16-9-5-2-6-10-16/h11-16H,1-10H2,(H,30,31,32)/p-1
InChIKeyRVHDCPKAJUVDBP-UHFFFAOYSA-M
XLogP7.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.26
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
CID 58030803
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657
2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide
CID 153287257
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2,6-dicyclohexyl-4-hydroxybenzenesulfonate
CID 58341632
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (CID 170531052) is 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate is O=C(Oc1cc(C2CCCCC2)c(S(=O)(=O)[O-])c(C2CCCCC2)c1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The InChIKey is RVHDCPKAJUVDBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27I3O5S/c26-17-11-21(23(28)22(27)12-17)25(29)33-18-13-19(15-7-3-1-4-8-15)24(34(30,31)32)20(14-18)16-9-5-2-6-10-16/h11-16H,1-10H2,(H,30,31,32)/p-1.
What are the key properties of 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate has a molecular weight of 819.26 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 170531052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).