4-bromo-2-methyl-5-sulfamoylbenzoic acid

C8H8BrNO4S — CID 22101346

IUPAC4-bromo-2-methyl-5-sulfamoylbenzoic acid
SMILESCc1cc(Br)c(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C8H8BrNO4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H2,10,13,14)
InChIKeyOCKAOPGAXCSZIV-UHFFFAOYSA-N
MW294.13 g/mol
LogP1.10
Rot. Bonds2

About 4-bromo-2-methyl-5-sulfamoylbenzoic acid

4-bromo-2-methyl-5-sulfamoylbenzoic acid (PubChem CID 22101346) has the molecular formula C8H8BrNO4S and a molecular weight of 294.13 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-methyl-5-sulfamoylbenzoic acid
PubChem CID22101346
Molecular FormulaC8H8BrNO4S
Molecular Weight294.13 g/mol
Exact Mass292.94
IUPAC Name4-bromo-2-methyl-5-sulfamoylbenzoic acid
SMILESCc1cc(Br)c(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C8H8BrNO4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H2,10,13,14)
InChIKeyOCKAOPGAXCSZIV-UHFFFAOYSA-N
XLogP1.10
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-bromo-2-methyl-5-sulfamoylbenzoic acid (CID 22101346) is 4-bromo-2-methyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-bromo-2-methyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-bromo-2-methyl-5-sulfamoylbenzoic acid is Cc1cc(Br)c(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 4-bromo-2-methyl-5-sulfamoylbenzoic acid?
The InChIKey is OCKAOPGAXCSZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H2,10,13,14).
What are the key properties of 4-bromo-2-methyl-5-sulfamoylbenzoic acid?
4-bromo-2-methyl-5-sulfamoylbenzoic acid has a molecular weight of 294.13 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 22101346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).