2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate

C13HF4I4O5S- — CID 153471588

IUPAC2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)cc(I)c1I
InChIInChI=1S/C13H2F4I4O5S/c14-5-7(16)12(27(23,24)25)8(17)6(15)11(5)26-13(22)4-9(20)2(18)1-3(19)10(4)21/h1H,(H,23,24,25)/p-1
InChIKeyUGLCBLCMNRTTRD-UHFFFAOYSA-M
MW852.82 g/mol
LogP4.78
Rot. Bonds3

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

2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate (PubChem CID 153471588) has the molecular formula C13HF4I4O5S- and a molecular weight of 852.82 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate
PubChem CID153471588
Molecular FormulaC13HF4I4O5S-
Molecular Weight852.82 g/mol
Exact Mass852.57
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)cc(I)c1I
InChIInChI=1S/C13H2F4I4O5S/c14-5-7(16)12(27(23,24)25)8(17)6(15)11(5)26-13(22)4-9(20)2(18)1-3(19)10(4)21/h1H,(H,23,24,25)/p-1
InChIKeyUGLCBLCMNRTTRD-UHFFFAOYSA-M
XLogP4.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.82
LogP ≤ 54.78
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

Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
Pentafluorophenyl 4-sulfamoylbenzoate
CID 19096120
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
(2,3,5,6-Tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
CID 58961905
[2,3,5,6-Tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate
CID 58961906
4-Benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153408
4-(4-Ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752652
2,3,4,5-Tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid
CID 118198311
(2,3,5,6-Tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate
CID 130432420

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate (CID 153471588) is 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate?
The InChIKey is UGLCBLCMNRTTRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H2F4I4O5S/c14-5-7(16)12(27(23,24)25)8(17)6(15)11(5)26-13(22)4-9(20)2(18)1-3(19)10(4)21/h1H,(H,23,24,25)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate has a molecular weight of 852.82 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).