Basic information
- Standard SMILES
CC=C(c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1)C(C)CN(C)C- InChIKey
FMQOJTRGNQUMSV-UHFFFAOYSA-N- Molecular formula
- C21H27NO3S
- Average molar mass
- 373.5 g/mol
Names & identifiers
- Preferred name
- [1RS]-toluene-4-sulfonic acid 3-[1-(2-dimethylamino-1-methyl-ethyl)-propenyl]-phenyl ester
- IUPAC
- [3-[5-(dimethylamino)-4-methylpent-2-en-3-yl]phenyl] 4-methylbenzenesulfonate
Names & synonyms
SCHEMBL15124758FMQOJTRGNQUMSV-UHFFFAOYSA-N[1RS]-toluene-4-sulfonic acid 3-[1-(2-dimethylamino-1-methyl-ethyl)-propenyl]-phenyl ester
Database identifiers
- PubChem CID
- 77139727
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 556
Related reactions
3 records
Compound notes
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