4-bromo-3-fluoro-2-methylsulfonylbenzoic acid

C8H6BrFO4S — CID 54189762

IUPAC4-bromo-3-fluoro-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1c(C(=O)O)ccc(Br)c1F
InChIInChI=1S/C8H6BrFO4S/c1-15(13,14)7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyPHRPEVYFKWUZQH-UHFFFAOYSA-N
MW297.10 g/mol
LogP1.69
Rot. Bonds2

About 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid

4-bromo-3-fluoro-2-methylsulfonylbenzoic acid (PubChem CID 54189762) has the molecular formula C8H6BrFO4S and a molecular weight of 297.10 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-methylsulfonylbenzoic acid
PubChem CID54189762
Molecular FormulaC8H6BrFO4S
Molecular Weight297.10 g/mol
Exact Mass295.92
IUPAC Name4-bromo-3-fluoro-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1c(C(=O)O)ccc(Br)c1F
InChIInChI=1S/C8H6BrFO4S/c1-15(13,14)7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyPHRPEVYFKWUZQH-UHFFFAOYSA-N
XLogP1.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
2-(bromomethyl)-3-fluoro-4-methylsulfonylbenzoic acid
CID 141123803
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
CID 99769919
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
3-borono-4-bromo-2-fluorobenzoic acid
CID 162421087
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CID 121344753
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
2,4-diethyl-3-methylsulfonylbenzoic acid
CID 125468470
2-methylsulfonyl-3-phenylbenzoic acid
CID 70699499
2-bromo-3,4-difluorobenzoic acid
CID 22621204

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid (CID 54189762) is 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid is CS(=O)(=O)c1c(C(=O)O)ccc(Br)c1F.
What is the InChIKey of 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid?
The InChIKey is PHRPEVYFKWUZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO4S/c1-15(13,14)7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12).
What are the key properties of 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid?
4-bromo-3-fluoro-2-methylsulfonylbenzoic acid has a molecular weight of 297.10 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 54189762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).