Basic information
- CAS
59687-27-3- Standard SMILES
O=C(O)CCC(=O)Oc1ccc(O)c(S(=O)(=O)O)c1.c1ccncc1- InChIKey
XXZIHIMQWQTWMV-UHFFFAOYSA-N- Molecular formula
- C15H15NO8S
- Average molar mass
- 369.3 g/mol
- Monoisotopic mass
- 369.05183761
Names & identifiers
- Preferred name
- Butanedioic acid, mono(4-hydroxy-3-sulfophenyl)ester, compd. with pyridine (1:1)
- IUPAC
- 4-(4-hydroxy-3-sulfophenoxy)-4-oxobutanoic acid;pyridine
Names & synonyms
59687-27-3DTXSID40208381RefChem:330617DTXCID60130872C10H10O8S.C5H5N4-(4-Hydroxy-3-sulfophenoxy)-4-oxobutanoic acid--pyridine (1/1)
Database identifiers
- CAS
59687-27-3- PubChem CID
- 43059
- DTXSID
DTXSID40208381
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 468
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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