3-bromo-4-cyanobenzenesulfonyl chloride

C7H3BrClNO2S — CID 86665133

IUPAC3-bromo-4-cyanobenzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H3BrClNO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H
InChIKeyBCIQSKZDKOJPFW-UHFFFAOYSA-N
MW280.53 g/mol
LogP2.25
Rot. Bonds1

About 3-bromo-4-cyanobenzenesulfonyl chloride

3-bromo-4-cyanobenzenesulfonyl chloride (PubChem CID 86665133) has the molecular formula C7H3BrClNO2S and a molecular weight of 280.53 g/mol. Its IUPAC name is 3-bromo-4-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-cyanobenzenesulfonyl chloride
PubChem CID86665133
Molecular FormulaC7H3BrClNO2S
Molecular Weight280.53 g/mol
Exact Mass278.88
IUPAC Name3-bromo-4-cyanobenzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H3BrClNO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H
InChIKeyBCIQSKZDKOJPFW-UHFFFAOYSA-N
XLogP2.25
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-cyanobenzenesulfonyl chloride 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-cyanobenzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-cyanobenzenesulfonyl chloride (CID 86665133) is 3-bromo-4-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-cyanobenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-cyanobenzenesulfonyl chloride is N#Cc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-cyanobenzenesulfonyl chloride?
The InChIKey is BCIQSKZDKOJPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H.
What are the key properties of 3-bromo-4-cyanobenzenesulfonyl chloride?
3-bromo-4-cyanobenzenesulfonyl chloride has a molecular weight of 280.53 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 86665133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).