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

C13H3F5IO5S- — CID 153471578

IUPAC2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)ccc1F
InChIInChI=1S/C13H4F5IO5S/c14-6-2-1-4(19)3-5(6)13(20)24-11-7(15)9(17)12(25(21,22)23)10(18)8(11)16/h1-3H,(H,21,22,23)/p-1
InChIKeyKHMCUXDXKUNGGM-UHFFFAOYSA-M
MW493.12 g/mol
LogP3.11
Rot. Bonds3

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

2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate (PubChem CID 153471578) has the molecular formula C13H3F5IO5S- and a molecular weight of 493.12 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate
PubChem CID153471578
Molecular FormulaC13H3F5IO5S-
Molecular Weight493.12 g/mol
Exact Mass492.87
IUPAC Name2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)ccc1F
InChIInChI=1S/C13H4F5IO5S/c14-6-2-1-4(19)3-5(6)13(20)24-11-7(15)9(17)12(25(21,22)23)10(18)8(11)16/h1-3H,(H,21,22,23)/p-1
InChIKeyKHMCUXDXKUNGGM-UHFFFAOYSA-M
XLogP3.11
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.12
LogP ≤ 53.11
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
2-Fluorobenzoic acid, pentafluorophenyl ester
CID 91711732
2,4-Difluorobenzoic acid, pentafluorophenyl ester
CID 91717079
Tetrafluorophenyl iodobenzoate
CID 137554818
(2-Chlorosulfonylphenyl) benzoate
CID 21620699

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate (CID 153471578) is 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)ccc1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate?
The InChIKey is KHMCUXDXKUNGGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H4F5IO5S/c14-6-2-1-4(19)3-5(6)13(20)24-11-7(15)9(17)12(25(21,22)23)10(18)8(11)16/h1-3H,(H,21,22,23)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate has a molecular weight of 493.12 g/mol, XLogP of 3.11, 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-fluoro-5-iodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).