Basic information
- CAS
72269-63-7- Standard SMILES
CCN1C(=CC=CC=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)Oc2ccc(S(=O)(=O)O)cc21- InChIKey
WSJGSBXLYGLAKX-UHFFFAOYSA-N- Molecular formula
- C23H21N3O8S2
- Average molar mass
- 531.6 g/mol
- Monoisotopic mass
- 531.07700698
Names & identifiers
- Preferred name
- 5-Benzoxazolesulfonic acid, 2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-butenylidene]-3-ethyl-2,3-dihydro-
- IUPAC
- 3-ethyl-2-[4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1,3-benzoxazole-5-sulfonic acid
Names & synonyms
5-Benzoxazolesulfonic acid, 2-(4-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-2-butenylidene)-3-ethyl-2,3-dihydro-5-Benzoxazolesulfonic acid, 2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-butenylidene]-3-ethyl-2,3-dihydro-DTXSID6072556RefChem:532544DTXCID6047286WSJGSBXLYGLAKX-UHFFFAOYSA-NNS00037355
Database identifiers
- CAS
72269-63-7- PubChem CID
- 166277
- DTXSID
DTXSID6072556
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,200
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 5-Benzoxazolesulfonic acid, 2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-butenylidene]-3-ethyl-2,3-dihydro-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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