Basic information
- CAS
112033-21-3- Standard SMILES
CCCCC(C#N)CC(CCCC)CS(=O)(=O)c1ccc(C)cc1- InChIKey
QBGAZCIVRHVLDY-UHFFFAOYSA-N- Molecular formula
- C20H31NO2S
- Average molar mass
- 349.5 g/mol
- Monoisotopic mass
- 349.20755041
Names & identifiers
- Preferred name
- 2-Butyl-4-[(4-methylbenzene-1-sulfonyl)methyl]octanenitrile
- IUPAC
- 2-butyl-4-[(4-methylphenyl)sulfonylmethyl]octanenitrile
Names & synonyms
112033-21-3DTXSID305510502-Butyl-4-[(4-methylbenzene-1-sulfonyl)methyl]octanenitrile
Database identifiers
- CAS
112033-21-3- PubChem CID
- 13842001
- DTXSID
DTXSID30551050
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 66.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 478
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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