Basic information
- Standard SMILES
COC(=O)C1=Cc2cc(OCc3ccccc3Cl)ccc2S(=O)(=O)CC1- InChIKey
NITDFOASZKUWBN-UHFFFAOYSA-N- Molecular formula
- C19H17ClO5S
- Average molar mass
- 392.9 g/mol
Names & identifiers
- Preferred name
- Methyl 7-[(2-chlorobenzyl)oxy]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
- IUPAC
- methyl 7-[(2-chlorophenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
Names & synonyms
SCHEMBL7216612NITDFOASZKUWBN-UHFFFAOYSA-Nmethyl 7-[(2-chlorobenzyl)oxy]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
Database identifiers
- PubChem CID
- 22990149
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 639
Related reactions
4 records
Compound notes
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