(E)-3-[1-(4-bromomethyl-benzenesulfonyl)-1H-pyrrol-3-yl]-acrylic acid tert-butyl ester

HCID 66646385

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

Related reactions

23 records

Compound notes

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