1-Propanesulfonic acid, 1-methylethyl ester
Basic information
- CAS
91284-45-6- Standard SMILES
CCCS(=O)(=O)OC(C)C- InChIKey
RQSYOFXVTSYQAD-UHFFFAOYSA-N- Molecular formula
- C6H14O3S
- Average molar mass
- 166.24 g/mol
- Monoisotopic mass
- 166.06636548
Names & identifiers
- Preferred name
- 1-Propanesulfonic acid, 1-methylethyl ester
- IUPAC
- propan-2-yl propane-1-sulfonate
- English name
- 1-Methylethyl 1-propanesulfonate
- Molecular formula
- C6H14O3S
- Molecular weight
- 166.24
Names & synonyms
91284-45-6Isopropyl 1-propanesulfonate1-Propanesulfonic acid, 1-methylethyl esterpropan-2-yl propane-1-sulfonate1-Methylethyl 1-propanesulfonate|NIOSH/TZ66550001-Propanesulfonic acid, isopropyl esterTZ665500001-Methylethyl 1-propanesulfonateISOPROPYL PROPANE-1-SULFONATEAbrocitinib Impurity 22SCHEMBL8710846
Show more names
Isopropyl propyl sulfonateMethanesulfonic Acid Impurity 31
SCHEMBL28800365DTXSID10238478
Database identifiers
- CAS
91284-45-6- PubChem CID
- 150335
- DTXSID
DTXSID10238478
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 253.7 · 253.7±9.0 °C(Predicted)
- Density
- 1.07 · 1.070±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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