Basic information
- CAS
68938-62-5- Standard SMILES
Cc1ccc(S(=O)(=O)OCC(O)COc2ccccc2)cc1- InChIKey
ZJLFIBYTDJXIKP-UHFFFAOYSA-N- Molecular formula
- C16H18O5S
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.08749468
Names & identifiers
- Preferred name
- 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)
- IUPAC
- (2-hydroxy-3-phenoxypropyl) 4-methylbenzenesulfonate
- English name
- 2-hydroxy-3-phenoxypropyl p-toluenesulphonate
- Molecular formula
- C16H18O5S
- Molecular weight
- 322.37612
Names & synonyms
68938-62-51,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate)EINECS 273-134-24-Methylbenzenesulfonic acid, 3-phenoxypropyleneglycol esterDTXSID40887599RefChem:72134DTXCID5010268882-Hydroxy-3-phenoxypropyl p-toluenesulphonateZJLFIBYTDJXIKP-UHFFFAOYSA-NNS000634432-Hydroxy-3-phenoxypropyl 4-methylbenzene-1-sulfonate4-Methylbenzenesulfonic acid 2-hydroxy-3-phenoxypropyl ester
Database identifiers
- CAS
68938-62-5- PubChem CID
- 111460
- DTXSID
DTXSID40887599- EC Number
- 273-134-2
- Nikkaji
- J332.769H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 81.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- EPA Substance Registry System
- 1 · 1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate) (68938-62-5)
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Propanediol, 3-phenoxy-, 1-(4-methylbenzenesulfonate): INACTIVE
Related reactions
1 records
Compound notes
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