Basic information
- CAS
825608-69-3- Standard SMILES
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(OCC)c2)CC1- InChIKey
LHMOCHLRONYEBG-UHFFFAOYSA-N- Molecular formula
- C16H22BrNO5S
- Average molar mass
- 420.3 g/mol
- Monoisotopic mass
- 419.04021
Names & identifiers
- Preferred name
- Ethyl 1-[(4-bromo-3-ethoxyphenyl)sulfonyl]-4-piperidinecarboxylate
- IUPAC
- ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
- English name
- ethyl 1-[(4-bromo-3-ethoxyphenyl)sulfonyl]-4-piperidinecarboxylate
- Molecular formula
- C16H22BrNO5S
- Molecular weight
- 420.32
Names & synonyms
ethyl 1-[(4-bromo-3-ethoxyphenyl)sulfonyl]-4-piperidinecarboxylateSMR000082672MLS000052859ethyl 1-((4-bromo-3-ethoxyphenyl)sulfonyl)piperidine-4-carboxylateethyl 1-[(4-bromo-3-ethoxyphenyl)sulfonyl]piperidine-4-carboxylateMLS002548766CHEMBL1324346HMS2293B24ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylateAKOS002378811ST50490497AP-263/43028285
Show more names
4-Piperidinecarboxylic acid, 1-[(4-bromo-3-ethoxyphenyl)sulfonyl]-, ethyl ester
SR-01000301002SR-01000301002-1Z992946662825608-69-3
Database identifiers
- CAS
825608-69-3- PubChem CID
- 1258929
- ChEMBL
CHEMBL1324346
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Boiling point
- 501.8 · 501.8±60.0 °C(Predicted)
- Density
- 1.421 · 1.421±0.06 g/cm3(Predicted)
- pka
- -6.95 · -6.95±0.40(Predicted)
Chemistry & industry
Suppliers2 total
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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