Methyl 7-(4-tert-butylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
Basic information
- Standard SMILES
COC(=O)C1=Cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2S(=O)(=O)CC1- InChIKey
ZBNSZVQAOQGQIV-UHFFFAOYSA-N- Molecular formula
- C22H24O4S
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.13953042
Names & identifiers
- Preferred name
- Methyl 7-(4-tert-butylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
- IUPAC
- methyl 7-(4-tert-butylphenyl)-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
Names & synonyms
SCHEMBL7969052ZBNSZVQAOQGQIV-UHFFFAOYSA-Nmethyl 7-(4-tert-butylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
Database identifiers
- PubChem CID
- 21995703
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 672
Related reactions
4 records
Compound notes
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