3-bromo-2-fluoro-5-sulfamoylbenzoic acid

C7H5BrFNO4S — CID 155970861

IUPAC3-bromo-2-fluoro-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(Br)c(F)c(C(=O)O)c1
InChIInChI=1S/C7H5BrFNO4S/c8-5-2-3(15(10,13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
InChIKeyGKTVXLSBWDIBAU-UHFFFAOYSA-N
MW298.09 g/mol
LogP0.93
Rot. Bonds2

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

3-bromo-2-fluoro-5-sulfamoylbenzoic acid (PubChem CID 155970861) has the molecular formula C7H5BrFNO4S and a molecular weight of 298.09 g/mol. Its IUPAC name is 3-bromo-2-fluoro-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-fluoro-5-sulfamoylbenzoic acid
PubChem CID155970861
Molecular FormulaC7H5BrFNO4S
Molecular Weight298.09 g/mol
Exact Mass296.91
IUPAC Name3-bromo-2-fluoro-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(Br)c(F)c(C(=O)O)c1
InChIInChI=1S/C7H5BrFNO4S/c8-5-2-3(15(10,13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
InChIKeyGKTVXLSBWDIBAU-UHFFFAOYSA-N
XLogP0.93
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-5-sulfamoylbenzoic acid?
The IUPAC name of 3-bromo-2-fluoro-5-sulfamoylbenzoic acid (CID 155970861) is 3-bromo-2-fluoro-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-bromo-2-fluoro-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-bromo-2-fluoro-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(Br)c(F)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-fluoro-5-sulfamoylbenzoic acid?
The InChIKey is GKTVXLSBWDIBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO4S/c8-5-2-3(15(10,13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)(H2,10,13,14).
What are the key properties of 3-bromo-2-fluoro-5-sulfamoylbenzoic acid?
3-bromo-2-fluoro-5-sulfamoylbenzoic acid has a molecular weight of 298.09 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-5-sulfamoylbenzoic acid is sourced from PubChem (CID 155970861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).