Benzaldehyde, 3-methoxy-6-nitro-2-[(phenylsulfonyl)oxy]-
Basic information
- CAS
2426-60-0- Standard SMILES
COc1ccc([N+](=O)[O-])c(C=O)c1OS(=O)(=O)c1ccccc1- InChIKey
GECPWPFXXLLQTQ-UHFFFAOYSA-N- Molecular formula
- C14H11NO7S
- Average molar mass
- 337.31 g/mol
- Monoisotopic mass
- 337.02562286
Names & identifiers
- Preferred name
- Benzaldehyde, 3-methoxy-6-nitro-2-[(phenylsulfonyl)oxy]-
- IUPAC
- (2-formyl-6-methoxy-3-nitrophenyl) benzenesulfonate
- English name
- 2-Hydroxy-6-nitro-M-anisaldehyde Benzenesulfonate
- Molecular formula
- C14H11NO7S
- Molecular weight
- 337.3
Names & synonyms
2426-60-0Benzaldehyde, 3-methoxy-6-nitro-2-[(phenylsulfonyl)oxy]-2-Formyl-6-methoxy-3-nitrophenyl benzenesulfonate(2-formyl-6-methoxy-3-nitrophenyl) benzenesulfonateSCHEMBL10500645DTXSID20339283GECPWPFXXLLQTQ-UHFFFAOYSA-NAKOS027447632HS-7886F182712-Formyl-6-methoxy-3-nitrophenyl benzenesulfonate #2-Hydroxy-6-nitro-M-anisaldehyde Benzenesulfonate
Database identifiers
- CAS
2426-60-0- PubChem CID
- 555205
- DTXSID
DTXSID20339283
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 518
Physicochemical properties
- Melting point
- 152 · 152-154 °C
- Boiling point
- 570.4 · 570.4±50.0 °C(Predicted)
- Density
- 1.462 · 1.462±0.06 g/cm3(Predicted)
- solubility
- DCM. Ethyl Acetate, Methanol
- form
- Solid
- color
- Off-White
Chemistry & industry
Applications
Uses2-Hydroxy-6-nitro-m-anisaldehyde Benzenesulfonate is an intermediate in the synthesis of 4-Hydroxymelatonin (H944635), a metabolite of Melatonin (M215000), a hormone found in animals that regulates sleep cycle.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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