2-bromo-5-chlorosulfonylbenzoic acid

C7H4BrClO4S — CID 3427298

IUPAC2-bromo-5-chlorosulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C7H4BrClO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyZZSQGLFOZUQDAM-UHFFFAOYSA-N
MW299.53 g/mol
LogP2.07
Rot. Bonds2

About 2-bromo-5-chlorosulfonylbenzoic acid

2-bromo-5-chlorosulfonylbenzoic acid (PubChem CID 3427298) has the molecular formula C7H4BrClO4S and a molecular weight of 299.53 g/mol. Its IUPAC name is 2-bromo-5-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-chlorosulfonylbenzoic acid
PubChem CID3427298
Molecular FormulaC7H4BrClO4S
Molecular Weight299.53 g/mol
Exact Mass297.87
IUPAC Name2-bromo-5-chlorosulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C7H4BrClO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKeyZZSQGLFOZUQDAM-UHFFFAOYSA-N
XLogP2.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-chlorosulfonylbenzoic 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 2-bromo-5-chlorosulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-chlorosulfonylbenzoic acid (CID 3427298) is 2-bromo-5-chlorosulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-chlorosulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-chlorosulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chlorosulfonylbenzoic acid?
The InChIKey is ZZSQGLFOZUQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11).
What are the key properties of 2-bromo-5-chlorosulfonylbenzoic acid?
2-bromo-5-chlorosulfonylbenzoic acid has a molecular weight of 299.53 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chlorosulfonylbenzoic acid is sourced from PubChem (CID 3427298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).