Basic information
- Standard SMILES
CC(C)(C)OC(=O)/C=C/c1ccn(S(=O)(=O)Cc2ccccc2)c1- InChIKey
LLZADTYXECNBTK-MDZDMXLPSA-N- Molecular formula
- C18H21NO4S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.11912932
Names & identifiers
- Preferred name
- (E)-3-(1-phenylmethanesulfonyl-1H-pyrrol-3-yl)-acrylic acid tert-butylester
- IUPAC
- tert-butyl (E)-3-(1-benzylsulfonylpyrrol-3-yl)prop-2-enoate
Names & synonyms
SCHEMBL296916LLZADTYXECNBTK-MDZDMXLPSA-N(E)-3-(1-Phenylmethansulfonyl-1H-pyrrol-3-yl)-acrylic acid tert-butylester(E)-3-(1-phenylmethanesulfonyl-1H-pyrrol-3-yl)-acrylic acid tert-butylester(E)-3-(1-Phenylmethansulfonyl-1H-pyrrol-3-yl)-acrylic Acid Tert-butyl Ester
Database identifiers
- PubChem CID
- 66646367
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 73.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 551
Related reactions
11 records
Compound notes
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