Neopentyl tosylate
Basic information
- CAS
2346-07-8- Standard SMILES
Cc1ccc(S(=O)(=O)OCC(C)(C)C)cc1- InChIKey
ZIUSUDLSXJPGTD-UHFFFAOYSA-N- Molecular formula
- C12H18O3S
- Average molar mass
- 242.34 g/mol
- Monoisotopic mass
- 242.09766561
Names & identifiers
- Preferred name
- Neopentyl tosylate
- IUPAC
- 2,2-dimethylpropyl 4-methylbenzenesulfonate
- English name
- p-Toluenesulfonic acid 2,2-dimethylpropyl ester
- Molecular formula
- C12H18O3S
- Molecular weight
- 242.33
Names & synonyms
Neopentyl tosylate2346-07-8Neopentyl p-toluenesulfonateNeopentyl alcohol, p-toluenesulfonateDTXSID403006171-Propanol, 2,2-dimethyl-, p-toluenesulfonate1-Propanol, 2,2-dimethyl-, 4-methylbenzenesulfonateRefChem:165342DTXCID00251752ZIUSUDLSXJPGTD-UHFFFAOYSA-NNeopentyl 4-methylbenzenesulfonate2,2-dimethylpropyl 4-methylbenzenesulfonate
Show more names
p-Toluenesulfonic acid neopentyl esterp-Toluenesulfonic acid 2,2-dimethylpropyl ester
2,2-dimethylpropyl 4-methylbenzene-1-sulfonate1-Propanol, 2,2-dimethyl-, 1-(4-methylbenzenesulfonate)neo-pentyl tosylateSCHEMBL2513029Neopentyl 4-methylbenzenesulfonate #CCG-48507MFCD00090541NSC137874
Database identifiers
- CAS
2346-07-8- PubChem CID
- 283345
- DTXSID
DTXSID40300617- Nikkaji
- J103.069H
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 48 · 48-49 °C
- Boiling point
- 338 · 338.0±11.0 °C(Predicted)
- Density
- 1.101 · 1.101±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
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Related reactions
2 records
Compound notes
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