3-bromo-4-fluorosulfonylbenzoic acid

C7H4BrFO4S — CID 122236026

IUPAC3-bromo-4-fluorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)F)c(Br)c1
InChIInChI=1S/C7H4BrFO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKeyBXXKIEXNNBQETA-UHFFFAOYSA-N
MW283.07 g/mol
LogP1.81
Rot. Bonds2

About 3-bromo-4-fluorosulfonylbenzoic acid

3-bromo-4-fluorosulfonylbenzoic acid (PubChem CID 122236026) has the molecular formula C7H4BrFO4S and a molecular weight of 283.07 g/mol. Its IUPAC name is 3-bromo-4-fluorosulfonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-fluorosulfonylbenzoic acid
PubChem CID122236026
Molecular FormulaC7H4BrFO4S
Molecular Weight283.07 g/mol
Exact Mass281.90
IUPAC Name3-bromo-4-fluorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)F)c(Br)c1
InChIInChI=1S/C7H4BrFO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKeyBXXKIEXNNBQETA-UHFFFAOYSA-N
XLogP1.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-fluorosulfonylbenzoic 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-4-fluorosulfonylbenzoic acid?
The IUPAC name of 3-bromo-4-fluorosulfonylbenzoic acid (CID 122236026) is 3-bromo-4-fluorosulfonylbenzoic acid.
What is the SMILES notation for 3-bromo-4-fluorosulfonylbenzoic acid?
The canonical SMILES for 3-bromo-4-fluorosulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluorosulfonylbenzoic acid?
The InChIKey is BXXKIEXNNBQETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrFO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11).
What are the key properties of 3-bromo-4-fluorosulfonylbenzoic acid?
3-bromo-4-fluorosulfonylbenzoic acid has a molecular weight of 283.07 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluorosulfonylbenzoic acid is sourced from PubChem (CID 122236026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).