2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate

C20H4Br3F4I2O7S- — CID 177131500

IUPAC2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H5Br3F4I2O7S/c21-5-1-7(22)17(8(23)2-5)36-20(31)12-11(13(24)15(26)16(27)14(12)25)19(30)35-6-3-9(28)18(10(29)4-6)37(32,33)34/h1-4H,(H,32,33,34)/p-1
InChIKeyRBKKOSSXTCOGID-UHFFFAOYSA-M
MW957.82 g/mol
LogP7.08
Rot. Bonds5

About 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate

2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate (PubChem CID 177131500) has the molecular formula C20H4Br3F4I2O7S- and a molecular weight of 957.82 g/mol. Its IUPAC name is 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
PubChem CID177131500
Molecular FormulaC20H4Br3F4I2O7S-
Molecular Weight957.82 g/mol
Exact Mass954.53
IUPAC Name2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H5Br3F4I2O7S/c21-5-1-7(22)17(8(23)2-5)36-20(31)12-11(13(24)15(26)16(27)14(12)25)19(30)35-6-3-9(28)18(10(29)4-6)37(32,33)34/h1-4H,(H,32,33,34)/p-1
InChIKeyRBKKOSSXTCOGID-UHFFFAOYSA-M
XLogP7.08
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.82
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate
CID 177132001
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 156666423
4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176607352
4-bromo-2,6-diiodobenzenesulfonate
CID 177131361
2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 177131983
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131230
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 177131962
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
CID 177090744
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate (CID 177131500) is 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate is O=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
The InChIKey is RBKKOSSXTCOGID-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H5Br3F4I2O7S/c21-5-1-7(22)17(8(23)2-5)36-20(31)12-11(13(24)15(26)16(27)14(12)25)19(30)35-6-3-9(28)18(10(29)4-6)37(32,33)34/h1-4H,(H,32,33,34)/p-1.
What are the key properties of 2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate has a molecular weight of 957.82 g/mol, XLogP of 7.08, 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-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate is sourced from PubChem (CID 177131500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).