3-[1-(Benzenesulfonyl)-1H-pyrrol-2-yl]prop-2-enoic acid

HCID 53401547

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 773130-02-2
Standard SMILES: O=C(O)C=Cc1cccn1S(=O)(=O)c1ccccc1
InChIKey: HLBXYPDKFLRBLK-UHFFFAOYSA-N
Molecular formula: C13H11NO4S
Average molar mass: 277.3 g/mol
Monoisotopic mass: 277.04087901

Names & identifiers

Preferred name: 3-[1-(Benzenesulfonyl)-1H-pyrrol-2-yl]prop-2-enoic acid
IUPAC: 3-[1-(benzenesulfonyl)pyrrol-2-yl]prop-2-enoic acid
English name: 3-(1-(phenylsulfonyl)-1H-pyrrol-2-yl)acrylic acid
Molecular formula: C13H11NO4S
Molecular weight: 277.3

Names & synonyms

3-[1-(Benzenesulfonyl)-1H-pyrrol-2-yl]prop-2-enoic acid773130-02-23-[1-(benzenesulfonyl)pyrrol-2-yl]prop-2-enoic acidDTXSID906949373-(1-(phenylsulfonyl)-1H-pyrrol-2-yl)acrylic acid2-Propenoic acid, 3-[1-(phenylsulfonyl)-1H-pyrrol-2-yl]-

Database identifiers

CAS: 773130-02-2
PubChem CID: 53401547
DTXSID: DTXSID90694937

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 84.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 446

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…