Basic information
- Standard SMILES
COC(=O)C1=Cc2cc(Br)ccc2S(=O)(=O)CC1- InChIKey
MRMGJHOBSMZZPT-UHFFFAOYSA-N- Molecular formula
- C12H11BrO4S
- Average molar mass
- 331.18 g/mol
- Monoisotopic mass
- 329.95614
Names & identifiers
- Preferred name
- Methyl 7-bromo-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
- IUPAC
- methyl 7-bromo-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxylate
Names & synonyms
SCHEMBL7931558MRMGJHOBSMZZPT-UHFFFAOYSA-Nmethyl 7-bromo-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
Database identifiers
- PubChem CID
- 21995732
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 463
Related reactions
43 records
Compound notes
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