4-bromo-3-sulfamoylbenzoic acid

C7H6BrNO4S — CID 554216

IUPAC4-bromo-3-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C7H6BrNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
InChIKeyXDNAVLYDHZTCRB-UHFFFAOYSA-N
MW280.10 g/mol
LogP0.79
Rot. Bonds2

About 4-bromo-3-sulfamoylbenzoic acid

4-bromo-3-sulfamoylbenzoic acid (PubChem CID 554216) has the molecular formula C7H6BrNO4S and a molecular weight of 280.10 g/mol. Its IUPAC name is 4-bromo-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-sulfamoylbenzoic acid
PubChem CID554216
Molecular FormulaC7H6BrNO4S
Molecular Weight280.10 g/mol
Exact Mass278.92
IUPAC Name4-bromo-3-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C7H6BrNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
InChIKeyXDNAVLYDHZTCRB-UHFFFAOYSA-N
XLogP0.79
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-sulfamoylbenzoic acid?
The IUPAC name of 4-bromo-3-sulfamoylbenzoic acid (CID 554216) is 4-bromo-3-sulfamoylbenzoic acid.
What is the SMILES notation for 4-bromo-3-sulfamoylbenzoic acid?
The canonical SMILES for 4-bromo-3-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-sulfamoylbenzoic acid?
The InChIKey is XDNAVLYDHZTCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13).
What are the key properties of 4-bromo-3-sulfamoylbenzoic acid?
4-bromo-3-sulfamoylbenzoic acid has a molecular weight of 280.10 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-sulfamoylbenzoic acid is sourced from PubChem (CID 554216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).