2-Bromo-4-fluoro-5-methylsulphonylbenzoic acid

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Basic information

CAS: 176309-01-6
Standard SMILES: CS(=O)(=O)c1cc(C(=O)O)c(Br)cc1F
InChIKey: FIILABXXUPNJAW-UHFFFAOYSA-N
Molecular formula: C8H6BrFO4S
Average molar mass: 297.1 g/mol
Monoisotopic mass: 295.91542

Names & identifiers

Preferred name: 2-Bromo-4-fluoro-5-methylsulphonylbenzoic acid
IUPAC: 2-bromo-4-fluoro-5-methylsulfonylbenzoic acid

Names & synonyms

176309-01-62-Bromo-4-fluoro-5-(methylsulfonyl)benzoic acid2-bromo-4-fluoro-5-methylsulphonylbenzoic acidSCHEMBL8578749FIILABXXUPNJAW-UHFFFAOYSA-NDTXSID4012447722-Bromo-4-fluoro-5-(methanesulfonyl)benzoic acidBenzoic acid, 2-bromo-4-fluoro-5-(methylsulfonyl)-

Database identifiers

CAS: 176309-01-6
PubChem CID: 22101397
DTXSID: DTXSID401244772

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 350

Related reactions

2 records

New reaction record

HRID 1148143As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1457947As reactantuspto-grants-1998_12

Compound notes

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