5-(4-Fluorobenzoyl)-4-hydroxy-2-methoxybenzenesulphonic acid
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Basic information
- CAS
84794-98-9- Standard SMILES
COc1cc(O)c(C(=O)c2ccc(F)cc2)cc1S(=O)(=O)O- InChIKey
JQQGRPUCPLTRPG-UHFFFAOYSA-N- Molecular formula
- C14H11FO6S
- Average molar mass
- 326.3 g/mol
- Monoisotopic mass
- 326.0260374
Names & identifiers
- Preferred name
- 5-(4-Fluorobenzoyl)-4-hydroxy-2-methoxybenzenesulphonic acid
- IUPAC
- 5-(4-fluorobenzoyl)-4-hydroxy-2-methoxybenzenesulfonic acid
- English name
- 5-(4-fluorobenzoyl)-4-hydroxy-2-methoxybenzenesulphonic acid
- Molecular formula
- C14H11FO6S
- Molecular weight
- 326.3
Names & synonyms
84794-98-95-(4-fluorobenzoyl)-4-hydroxy-2-methoxybenzenesulfonic acidJFQ99G6UDZEINECS 284-164-05-(4-Fluorobenzoyl)-4-hydroxy-2-methoxybenzenesulphonic acidUNII-JFQ99G6UDZSCHEMBL4661529DTXSID80233834JQQGRPUCPLTRPG-UHFFFAOYSA-N5-(4-fluorobenzoyl)-4-hydroxy-2-methoxybenzene-1-sulfonic acidNS00060644BENZENESULFONIC ACID, 5-(4-FLUOROBENZOYL)-4-HYDROXY-2-METHOXY-
Show more names
Benzenesulfonic acid,5-(4-fluorobenzoyl)-4-hydroxy-2-methoxy-
Database identifiers
- CAS
84794-98-9- PubChem CID
- 3020132
- DTXSID
DTXSID80233834- UNII
- JFQ99G6UDZ
- EC Number
- 284-164-0
- Nikkaji
- J309.446D
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- pka
- -0.67 · -0.67±0.50(Predicted)
- FDA UNII
- 99 G6UDZ · JFQ99G6UDZ
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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