propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-sulfo-1,4-phenylene ester, calcium salt
Basic information
- CAS
58357-75-8- Standard SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(S(=O)(=O)[O-])c1.CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(S(=O)(=O)[O-])c1.[Ca+2]- InChIKey
ONJIGHGINVSPAE-UHFFFAOYSA-L- Molecular formula
- C52H46CaCl4O18S2
- Average molar mass
- 1,204.9 g/mol
- Monoisotopic mass
- 1,202.050559
Names & identifiers
- Preferred name
- propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-sulfo-1,4-phenylene ester, calcium salt
- IUPAC
- calcium bis(2,5-bis[[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy]benzenesulfonate)
Names & synonyms
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-sulfo-1,4-phenylene ester, calcium salt2-(4-Chlorophenoxy)-2-methylpropanoic acid 2-sulfo-1,4-phenylene ester calcium salt58357-75-8DTXSID90207081RefChem:374709DTXCID90129572Calcium bis(2,5-bis{[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy}benzene-1-sulfonate)
Database identifiers
- CAS
58357-75-8- PubChem CID
- 3045216
- DTXSID
DTXSID90207081
Properties
Computed structural properties
- Topological polar surface area
- 273 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 20
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 904
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Related reactions
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Compound notes
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