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

C13H4F4IO5S- — CID 153471584

IUPAC2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccccc1I
InChIInChI=1S/C13H5F4IO5S/c14-7-9(16)12(24(20,21)22)10(17)8(15)11(7)23-13(19)5-3-1-2-4-6(5)18/h1-4H,(H,20,21,22)/p-1
InChIKeyPBTBQCMGLJHGFF-UHFFFAOYSA-M
MW475.13 g/mol
LogP2.97
Rot. Bonds3

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

2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate (PubChem CID 153471584) has the molecular formula C13H4F4IO5S- and a molecular weight of 475.13 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate
PubChem CID153471584
Molecular FormulaC13H4F4IO5S-
Molecular Weight475.13 g/mol
Exact Mass474.88
IUPAC Name2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccccc1I
InChIInChI=1S/C13H5F4IO5S/c14-7-9(16)12(24(20,21)22)10(17)8(15)11(7)23-13(19)5-3-1-2-4-6(5)18/h1-4H,(H,20,21,22)/p-1
InChIKeyPBTBQCMGLJHGFF-UHFFFAOYSA-M
XLogP2.97
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.13
LogP ≤ 52.97
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

Phenol, 2,3,4,5,6-pentafluoro-, 1-benzoate
CID 11011649
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Sodium 4-((4-(cyanoethynyl)benzoyl)oxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 101899590
Perfluorophenyl 4-fluorobenzoate
CID 53485834
3-Fluorobenzoic acid, pentafluorophenyl ester
CID 91711733
(2,3,5,6-Tetrafluorophenyl) benzoate
CID 101385169
Tetrafluorophenyl 4-fluoro-3-iodobenzoate
CID 167531220
2-Fluoro-4-(fluorosulfonyl)phenyl 2-chlorobenzoate
CID 305659
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
2-Fluorobenzoic acid, pentafluorophenyl ester
CID 91711732
2,5-Difluorobenzoic acid, 3,5-difluophenyl ester
CID 91717066
2,4-Difluorobenzoic acid, 3,5-difluophenyl ester
CID 91717072

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate (CID 153471584) is 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccccc1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate?
The InChIKey is PBTBQCMGLJHGFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H5F4IO5S/c14-7-9(16)12(24(20,21)22)10(17)8(15)11(7)23-13(19)5-3-1-2-4-6(5)18/h1-4H,(H,20,21,22)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate has a molecular weight of 475.13 g/mol, XLogP of 2.97, 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-iodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).