3-{[(2,6-Difluorophenyl)amino]sulfonyl}benzoic acid

HCID 24422189

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cccc(S(=O)(=O)Nc2c(F)cccc2F)c1
InChIKey: HLZIHOVVPCDXBK-UHFFFAOYSA-N
Molecular formula: C13H9F2NO4S
Average molar mass: 313.28 g/mol
Monoisotopic mass: 313.02203527

Names & identifiers

Preferred name: 3-{[(2,6-Difluorophenyl)amino]sulfonyl}benzoic acid
IUPAC: 3-[(2,6-difluorophenyl)sulfamoyl]benzoic acid

Names & synonyms

SCHEMBL399983HLZIHOVVPCDXBK-UHFFFAOYSA-NAKOS0009511723-{[(2,6-difluorophenyl)amino]sulfonyl}benzoic acidZ45684179

Database identifiers

PubChem CID: 24422189

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 91.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 469

Related reactions

8 records

New reaction record

HRID 400502As productuspto-grants-2014_06

HRID 400503As reactantuspto-grants-2014_06

HRID 421759As productuspto-grants-2012_01

HRID 421760As reactantuspto-grants-2012_01

HRID 673814As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1951494As productuspto-grants-2013_03

HRID 1951495As reactantuspto-grants-2013_03

HRID 2132500As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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