Propionic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-hydroxy-3-sulfophenyl ester, compd. with piperazine (1:1)
Basic information
- CAS
58357-69-0- Standard SMILES
C1CNCCN1.CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(O)c(S(=O)(=O)O)c1- InChIKey
CNGIRDKPQKTQPU-UHFFFAOYSA-N- Molecular formula
- C20H25ClN2O7S
- Average molar mass
- 472.9 g/mol
- Monoisotopic mass
- 472.1071
Names & identifiers
- Preferred name
- Propionic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-hydroxy-3-sulfophenyl ester, compd. with piperazine (1:1)
- IUPAC
- 5-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxybenzenesulfonic acid;piperazine
Names & synonyms
58357-69-0DTXSID60207078RefChem:375146DTXCID601295695-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy}-2-hydroxybenzene-1-sulfonic acid--piperazine (1/1)
Database identifiers
- CAS
58357-69-0- PubChem CID
- 3045213
- DTXSID
DTXSID60207078
Properties
Computed structural properties
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 590
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Compound notes
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