Basic information
- CAS
846057-25-8- Standard SMILES
CC(=O)N1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1- InChIKey
KQTRSJGIZXLUJW-UHFFFAOYSA-N- Molecular formula
- C15H21NO4S
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.11912932
Names & identifiers
- Preferred name
- (1-Acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
- IUPAC
- (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
- English name
- Toluene-4-sulfonic acid 1-acetyl-piperidin-4-ylMethyl ester
- Molecular formula
- C15H21NO4S
- Molecular weight
- 311.4
Names & synonyms
(1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate846057-25-8Toluene-4-sulfonic acid 1-acetyl-piperidin-4-ylmethyl esterSCHEMBL1502234CHEMBL5005798KQTRSJGIZXLUJW-UHFFFAOYSA-NAKOS025312670DB-257112F087530(1-acetyl-4-piperidyl)methyl 4-methylbenzenesulfonate(1-acetylpiperidin-4-yl)methyl4-methylbenzenesulfonateF1905-0488
Show more names
Ethanone, 1-[4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-piperidinyl]-
Database identifiers
- CAS
846057-25-8- PubChem CID
- 66569167
- ChEMBL
CHEMBL5005798
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Boiling point
- 493.2 · 493.2±18.0 °C(Predicted)
- Density
- 1.203 · 1.203±0.06 g/cm3(Predicted)
- pka
- -1.07 · -1.07±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
江阴安博生物医药有限公司086-010-62176588 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
Related reactions
2 records
Compound notes
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