2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid

C9H9BrFNO4S — CID 16776316

IUPAC2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid
SMILESCN(C)S(=O)(=O)c1cc(F)cc(C(=O)O)c1Br
InChIInChI=1S/C9H9BrFNO4S/c1-12(2)17(15,16)7-4-5(11)3-6(8(7)10)9(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyWJRQJDJGNBPZLT-UHFFFAOYSA-N
MW326.14 g/mol
LogP1.54
Rot. Bonds3

About 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid

2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid (PubChem CID 16776316) has the molecular formula C9H9BrFNO4S and a molecular weight of 326.14 g/mol. Its IUPAC name is 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid
PubChem CID16776316
Molecular FormulaC9H9BrFNO4S
Molecular Weight326.14 g/mol
Exact Mass324.94
IUPAC Name2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid
SMILESCN(C)S(=O)(=O)c1cc(F)cc(C(=O)O)c1Br
InChIInChI=1S/C9H9BrFNO4S/c1-12(2)17(15,16)7-4-5(11)3-6(8(7)10)9(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyWJRQJDJGNBPZLT-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
CID 16776821
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
CID 167809373
2-(dimethylsulfamoyl)-5-fluorobenzamide
CID 177115411
2-bromo-N-cyclopropyl-5-fluoro-N-methyl-3-sulfamoylbenzamide
CID 63930591
2-bromo-5-fluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367980
5-bromo-4-(dimethylsulfamoyl)furan-2-carboxylic acid
CID 62805600
2-bromo-3-(cyclopropanecarbonyl)-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 162523936
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
2,5-dibromo-3-chlorosulfonylbenzoic acid
CID 114356378
2-[cyclopentyl(methyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919407

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid?
The IUPAC name of 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid (CID 16776316) is 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid is CN(C)S(=O)(=O)c1cc(F)cc(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid?
The InChIKey is WJRQJDJGNBPZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO4S/c1-12(2)17(15,16)7-4-5(11)3-6(8(7)10)9(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid?
2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid has a molecular weight of 326.14 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid is sourced from PubChem (CID 16776316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).