4-Bromo-benzenesulfonic acid 4-(3-(2,4-dimethoxy-phenyl)-acryloyl)-phenyl ester
Basic information
- CAS
331461-46-2- Standard SMILES
COc1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)c(OC)c1- InChIKey
CMPOBVPVQRQYEO-MKMNVTDBSA-N- Molecular formula
- C23H19BrO6S
- Average molar mass
- 503.4 g/mol
- Monoisotopic mass
- 502.00857
Names & identifiers
- Preferred name
- 4-Bromo-benzenesulfonic acid 4-(3-(2,4-dimethoxy-phenyl)-acryloyl)-phenyl ester
- IUPAC
- [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzenesulfonate
- English name
- 4-[3-(2,4-Dimethoxyphenyl)acryloyl]phenyl 4-bromobenzenesulfonate
- Molecular formula
- C23H19BrO6S
- Molecular weight
- 503.36
Names & synonyms
AKOS0244007164-BROMO-BENZENESULFONIC ACID 4-(3-(2,4-DIMETHOXY-PHENYL)-ACRYLOYL)-PHENYL ESTER4-[3-(2,4-Dimethoxyphenyl)acryloyl]phenyl 4-bromobenzenesulfonate4-[(2Z)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl 4-bromobenzene-1-sulfonateBenzenesulfonic acid, 4-bromo-, 4-[3-(2,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]phenyl ester
Database identifiers
- CAS
331461-46-2- PubChem CID
- 6042006
- EC Number
- 151-295-9
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 87.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 702
Physicochemical properties
- Boiling point
- 658.2 · 658.2±55.0 °C(Predicted)
- Density
- 1.447 · 1.447±0.06 g/cm3(Predicted)
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Compound notes
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