Basic information
- CAS
70412-92-9- Standard SMILES
COc1ccc(CCC(=O)c2c(O)cc(OCCC(C(=O)[O-])S(=O)(=O)[O-])cc2O)cc1O.[K+].[K+]- InChIKey
GVXUIRVEMMIJCZ-UHFFFAOYSA-L- Molecular formula
- C20H20K2O11S
- Average molar mass
- 546.6 g/mol
- Monoisotopic mass
- 546.0000456
Names & identifiers
- Preferred name
- 4-(3,5-Dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-2-sulfobutanoic acid potassium salt
- IUPAC
- dipotassium;4-[3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenoxy]-2-sulfonatobutanoate
Names & synonyms
70412-92-94-(3,5-Dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-2-sulfobutanoic acid potassium saltButanoic acid, 4-(3,5-dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-2-sulfo-, potassium salt
Database identifiers
- CAS
70412-92-9- PubChem CID
- 153128
Properties
Computed structural properties
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 703
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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