5-bromo-2-cyanobenzenesulfonyl chloride

C7H3BrClNO2S — CID 112694286

IUPAC5-bromo-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H3BrClNO2S/c8-6-2-1-5(4-10)7(3-6)13(9,11)12/h1-3H
InChIKeyBPGQSAVORPJKIJ-UHFFFAOYSA-N
MW280.53 g/mol
LogP2.25
Rot. Bonds1

About 5-bromo-2-cyanobenzenesulfonyl chloride

5-bromo-2-cyanobenzenesulfonyl chloride (PubChem CID 112694286) has the molecular formula C7H3BrClNO2S and a molecular weight of 280.53 g/mol. Its IUPAC name is 5-bromo-2-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-cyanobenzenesulfonyl chloride
PubChem CID112694286
Molecular FormulaC7H3BrClNO2S
Molecular Weight280.53 g/mol
Exact Mass278.88
IUPAC Name5-bromo-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H3BrClNO2S/c8-6-2-1-5(4-10)7(3-6)13(9,11)12/h1-3H
InChIKeyBPGQSAVORPJKIJ-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 5-bromo-2-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 5-bromo-2-cyanobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-cyanobenzenesulfonyl chloride (CID 112694286) is 5-bromo-2-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-cyanobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-cyanobenzenesulfonyl chloride is N#Cc1ccc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-cyanobenzenesulfonyl chloride?
The InChIKey is BPGQSAVORPJKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNO2S/c8-6-2-1-5(4-10)7(3-6)13(9,11)12/h1-3H.
What are the key properties of 5-bromo-2-cyanobenzenesulfonyl chloride?
5-bromo-2-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 5-bromo-2-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 112694286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).