benzoxazolium, 2-(2-(acetylphenylamino)ethenyl)-3-ethyl-5-sulfo-, inner salt
Basic information
- CAS
68083-28-3- Standard SMILES
CC[n+]1c(C=CN(C(C)=O)c2ccccc2)oc2ccc(S(=O)(=O)[O-])cc21- InChIKey
JHQQVABRANWCLG-UHFFFAOYSA-N- Molecular formula
- C19H18N2O5S
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.09364285
Names & identifiers
- Preferred name
- benzoxazolium, 2-(2-(acetylphenylamino)ethenyl)-3-ethyl-5-sulfo-, inner salt
- IUPAC
- 2-[2-(N-acetylanilino)ethenyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonate
Names & synonyms
68083-28-3EINECS 268-377-6Benzoxazolium, 2-[2-(acetylphenylamino)ethenyl]-3-ethyl-5-sulfo-, inner saltDTXSID9071052Anhydro-2-(2-(N-acetanilido)vinyl)-3-ethyl-5-sulfobenzoxazolium hydroxideBenzoxazolium, 2-(2-(acetylphenylamino)ethenyl)-3-ethyl-5-sulfo-, inner saltRefChem:118701DTXCID3045485JHQQVABRANWCLG-UHFFFAOYSA-N
Database identifiers
- CAS
68083-28-3- PubChem CID
- 106500
- DTXSID
DTXSID9071052- EC Number
- 268-377-6
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 640
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 2-[2-(acetylphenylamino)ethenyl]-3-ethyl-5-sulfo-, inner salt: INACTIVE
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Related reactions
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Compound notes
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