Basic information
- CAS
68427-37-2- Standard SMILES
CCN(CC)c1ccc2cc(-c3nc4cc(S(=O)(=O)O)ccc4o3)c(=O)oc2c1.N- InChIKey
RFMJEJCQFWMDAM-UHFFFAOYSA-N- Molecular formula
- C20H21N3O6S
- Average molar mass
- 431.5 g/mol
- Monoisotopic mass
- 431.11510657
Overview
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Names & identifiers
- Preferred name
- 5-Benzoxazolesulfonic acid, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-, ammonium salt
- IUPAC
- azane;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulfonic acid
Names & synonyms
5-Benzoxazolesulfonic acid, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-, ammonium saltRFMJEJCQFWMDAM-UHFFFAOYSA-NAmmonium 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazole-5-sulphonate
Database identifiers
- CAS
68427-37-2- PubChem CID
- 110249
Properties
Computed structural properties
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 759
Related reactions
0 records
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Compound notes
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