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3-[1-(3-Bromophenyl)sulfonylpyrrol-3-yl]prop-2-enoic acid

HCID 68526319
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)C=Cc1ccn(S(=O)(=O)c2cccc(Br)c2)c1
InChIKey
UKPFYAJUQXWEHJ-UHFFFAOYSA-N
Molecular formula
C13H10BrNO4S
Average molar mass
356.19 g/mol
Monoisotopic mass
354.95139

Names & identifiers

Preferred name
3-[1-(3-Bromophenyl)sulfonylpyrrol-3-yl]prop-2-enoic acid
IUPAC
3-[1-(3-bromophenyl)sulfonylpyrrol-3-yl]prop-2-enoic acid

Names & synonyms

SCHEMBL3140300

Database identifiers

PubChem CID
68526319

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
84.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
20
Formal charge
0
Complexity
485

Related reactions

3 records
New reaction record
HRID 125894 reaction equation
HRID 125894As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 702981 reaction equation
HRID 702981As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 1536727 reaction equation
HRID 1536727As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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