Basic information
- Standard SMILES
CC(C)(C)OC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(CBr)cc2)c1- InChIKey
IPTVGFLMNDPZID-RMKNXTFCSA-N- Molecular formula
- C18H20BrNO4S
- Average molar mass
- 426.3 g/mol
- Monoisotopic mass
- 425.02964
Names & identifiers
- Preferred name
- (E)-3-[1-(4-bromomethyl-benzenesulfonyl)-1H-pyrrol-3-yl]-acrylic acid tert-butyl ester
- IUPAC
- tert-butyl (E)-3-[1-[4-(bromomethyl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoate
Names & synonyms
SCHEMBL297049IPTVGFLMNDPZID-RMKNXTFCSA-N(E)-3-[1-(4-bromomethyl-benzenesulfonyl)-1H-pyrrol-3-yl]-acrylic acid tert-butyl ester(E)-3-[1-(4-bromomethyl-benzenesulfonyl)-1H-pyrrol-3yl]-acrylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 66646385
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 73.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 583
Related reactions
23 records
Compound notes
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