5-bromo-2-fluoro-3-methylsulfonylbenzoic acid

C8H6BrFO4S — CID 43140594

IUPAC5-bromo-2-fluoro-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C8H6BrFO4S/c1-15(13,14)6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyUBYCMRWQULJWHZ-UHFFFAOYSA-N
MW297.10 g/mol
LogP1.69
Rot. Bonds2

About 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid

5-bromo-2-fluoro-3-methylsulfonylbenzoic acid (PubChem CID 43140594) has the molecular formula C8H6BrFO4S and a molecular weight of 297.10 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-methylsulfonylbenzoic acid
PubChem CID43140594
Molecular FormulaC8H6BrFO4S
Molecular Weight297.10 g/mol
Exact Mass295.92
IUPAC Name5-bromo-2-fluoro-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C8H6BrFO4S/c1-15(13,14)6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyUBYCMRWQULJWHZ-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid (CID 43140594) is 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid?
The InChIKey is UBYCMRWQULJWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO4S/c1-15(13,14)6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid?
5-bromo-2-fluoro-3-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 5-bromo-2-fluoro-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 43140594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).