Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-hydroxy-3-sulfophenyl ester, compd. with piperazine (2:1)
Basic information
- CAS
58357-70-3- Standard SMILES
C1CNCCN1.CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(O)c(S(=O)(=O)O)c1.CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(O)c(S(=O)(=O)O)c1- InChIKey
YOLLZJANCAOSGX-UHFFFAOYSA-N- Molecular formula
- C36H40Cl2N2O14S2
- Average molar mass
- 859.7 g/mol
- Monoisotopic mass
- 858.1298017
Names & identifiers
- Preferred name
- Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-hydroxy-3-sulfophenyl ester, compd. with piperazine (2:1)
- IUPAC
- bis(5-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxybenzenesulfonic acid);piperazine
Names & synonyms
58357-70-3DTXSID20207079RefChem:374711DTXCID701295705-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy}-2-hydroxybenzene-1-sulfonic acid--piperazine (2/1)
Database identifiers
- CAS
58357-70-3- PubChem CID
- 3045214
- DTXSID
DTXSID20207079
Properties
Computed structural properties
- Topological polar surface area
- 261 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 12
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 590
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…