2-Chloroethyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate
Basic information
- CAS
85650-09-5- Standard SMILES
Cc1c(C)c(C)c(S(=O)(=O)OCCCl)c(C)c1C- InChIKey
NNBWRDBDAWVRHO-UHFFFAOYSA-N- Molecular formula
- C13H19ClO3S
- Average molar mass
- 290.81 g/mol
- Monoisotopic mass
- 290.0743433
Names & identifiers
- Preferred name
- 2-Chloroethyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate
- IUPAC
- 2-chloroethyl 2,3,4,5,6-pentamethylbenzenesulfonate
Names & synonyms
85650-09-5NSC338950CHEMBL175242-Chloroethyl 2,3,4,5,6-pentamethylbenzene-1-sulfonateDTXSID40319047NSC-338950DS-0079461-(2-Chloroethoxysulfonyl)-2,3,4,5,6-pentamethyl-benzene
Database identifiers
- CAS
85650-09-5- PubChem CID
- 334293
- DTXSID
DTXSID40319047- ChEMBL
CHEMBL17524
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 347
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Compound notes
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