Basic information
- CAS
68381-76-0- Standard SMILES
Cc1cc(OCCS(=O)(=O)C(CCOS(C)(=O)=O)COS(C)(=O)=O)cc(C)c1Cl- InChIKey
GHGZJBDWJFWUOJ-UHFFFAOYSA-N- Molecular formula
- C16H25ClO9S3
- Average molar mass
- 493 g/mol
- Monoisotopic mass
- 492.0349236
Names & identifiers
- Preferred name
- [3-[2-(4-Chloro-3,5-dimethylphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate
- IUPAC
- [3-[2-(4-chloro-3,5-dimethylphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate
Names & synonyms
68381-76-0NSC264270[3-[2-(4-chloro-3,5-dimethylphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonateDTXSID70312920NSC-2642702-[2-(4-Chloro-3,5-dimethylphenoxy)ethanesulfonyl]butane-1,4-diyl dimethanesulfonate
Database identifiers
- CAS
68381-76-0- PubChem CID
- 319637
- DTXSID
DTXSID70312920
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 795
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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