2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate

C20H7F4I2O7S- — CID 177131608

IUPAC2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C20H8F4I2O7S/c21-14-12(19(27)32-8-4-2-1-3-5-8)13(15(22)17(24)16(14)23)20(28)33-9-6-10(25)18(11(26)7-9)34(29,30)31/h1-7H,(H,29,30,31)/p-1
InChIKeyFDGCSNPTTXUZJY-UHFFFAOYSA-M
MW721.14 g/mol
LogP4.79
Rot. Bonds5

About 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate

2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate (PubChem CID 177131608) has the molecular formula C20H7F4I2O7S- and a molecular weight of 721.14 g/mol. Its IUPAC name is 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
PubChem CID177131608
Molecular FormulaC20H7F4I2O7S-
Molecular Weight721.14 g/mol
Exact Mass720.79
IUPAC Name2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C20H8F4I2O7S/c21-14-12(19(27)32-8-4-2-1-3-5-8)13(15(22)17(24)16(14)23)20(28)33-9-6-10(25)18(11(26)7-9)34(29,30)31/h1-7H,(H,29,30,31)/p-1
InChIKeyFDGCSNPTTXUZJY-UHFFFAOYSA-M
XLogP4.79
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.14
LogP ≤ 54.79
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-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate
CID 177131384
2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
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-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131562
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
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-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
CID 177131544
2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate
CID 177131327
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate (CID 177131608) is 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate is O=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1.
What is the InChIKey of 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate?
The InChIKey is FDGCSNPTTXUZJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H8F4I2O7S/c21-14-12(19(27)32-8-4-2-1-3-5-8)13(15(22)17(24)16(14)23)20(28)33-9-6-10(25)18(11(26)7-9)34(29,30)31/h1-7H,(H,29,30,31)/p-1.
What are the key properties of 2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate?
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate has a molecular weight of 721.14 g/mol, XLogP of 4.79, 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-phenoxycarbonylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 177131608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).