Basic information
- Standard SMILES
C=CCNC[C@H]1COc2c(Cl)cc(S(C)(=O)=O)cc2O1- InChIKey
QSPLWPQCFSOAHQ-VIFPVBQESA-N- Molecular formula
- C13H16ClNO4S
- Average molar mass
- 317.79 g/mol
Names & identifiers
- Preferred name
- N-{[(2S)-5-Chloro-7-(methylsulfonyl)-2,3-dihydro-1,4-benzodioxin-2-YL]methyl}prop-2-EN-1-amine
- IUPAC
- N-[[(2S)-5-chloro-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]prop-2-en-1-amine
Names & synonyms
SCHEMBL1019906QSPLWPQCFSOAHQ-VIFPVBQESA-NN-{[(2S)-5-CHLORO-7-(METHYLSULFONYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL]METHYL}PROP-2-EN-1-AMINE
Database identifiers
- PubChem CID
- 44470296
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 73 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 436
Related reactions
1 records
Compound notes
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