2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate

C20H14Br3I2O7S- — CID 177132001

IUPAC2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C1CCCCC1C(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H15Br3I2O7S/c21-9-5-13(22)17(14(23)6-9)32-20(27)12-4-2-1-3-11(12)19(26)31-10-7-15(24)18(16(25)8-10)33(28,29)30/h5-8,11-12H,1-4H2,(H,28,29,30)/p-1
InChIKeyIEYNLMVJDDXDEB-UHFFFAOYSA-M
MW891.91 g/mol
LogP6.40
Rot. Bonds5

About 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate

2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate (PubChem CID 177132001) has the molecular formula C20H14Br3I2O7S- and a molecular weight of 891.91 g/mol. Its IUPAC name is 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate
PubChem CID177132001
Molecular FormulaC20H14Br3I2O7S-
Molecular Weight891.91 g/mol
Exact Mass888.61
IUPAC Name2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C1CCCCC1C(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H15Br3I2O7S/c21-9-5-13(22)17(14(23)6-9)32-20(27)12-4-2-1-3-11(12)19(26)31-10-7-15(24)18(16(25)8-10)33(28,29)30/h5-8,11-12H,1-4H2,(H,28,29,30)/p-1
InChIKeyIEYNLMVJDDXDEB-UHFFFAOYSA-M
XLogP6.40
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.91
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 177131983
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid
CID 177131487
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131669
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131230
4-bromo-2,6-diiodobenzenesulfonate
CID 177131361
3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
CID 158332579
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131250
4-[1,4,5,6,7,7-hexachloro-3-(4-iodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxy-2,6-diiodobenzenesulfonate
CID 177131460
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate (CID 177132001) is 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate is O=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C1CCCCC1C(=O)Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate?
The InChIKey is IEYNLMVJDDXDEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15Br3I2O7S/c21-9-5-13(22)17(14(23)6-9)32-20(27)12-4-2-1-3-11(12)19(26)31-10-7-15(24)18(16(25)8-10)33(28,29)30/h5-8,11-12H,1-4H2,(H,28,29,30)/p-1.
What are the key properties of 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate?
2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate has a molecular weight of 891.91 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177132001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).