3-bromo-5-methylsulfonylbenzoic acid

C8H7BrO4S — CID 54304616

IUPAC3-bromo-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C8H7BrO4S/c1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChIKeySGQDIUIVEWBSEB-UHFFFAOYSA-N
MW279.11 g/mol
LogP1.55
Rot. Bonds2

About 3-bromo-5-methylsulfonylbenzoic acid

3-bromo-5-methylsulfonylbenzoic acid (PubChem CID 54304616) has the molecular formula C8H7BrO4S and a molecular weight of 279.11 g/mol. Its IUPAC name is 3-bromo-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-methylsulfonylbenzoic acid
PubChem CID54304616
Molecular FormulaC8H7BrO4S
Molecular Weight279.11 g/mol
Exact Mass277.92
IUPAC Name3-bromo-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C8H7BrO4S/c1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChIKeySGQDIUIVEWBSEB-UHFFFAOYSA-N
XLogP1.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-methylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-bromo-5-methylsulfonylbenzoic acid (CID 54304616) is 3-bromo-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-bromo-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-bromo-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-methylsulfonylbenzoic acid?
The InChIKey is SGQDIUIVEWBSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-5-methylsulfonylbenzoic acid?
3-bromo-5-methylsulfonylbenzoic acid has a molecular weight of 279.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 54304616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).