3-bromo-5-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 236571
• Molecular Formular: C7H3BrClNO2S
• Molecular Mass: 280.52622
• Monoisotopic Mass: 278.87563902
• SMILES: S(=O)(=O)(c1cc(cc(C#N)c1)Br)Cl
• Canonical SMILES: N#Cc1cc(Br)cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3BrClNO2S/c8-6-1-5(4-10)2-7(3-6)13(9,11)12/h1-3H
• InChIKey: RDXIVSGVEAXENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-5-cyanobenzenesulfonyl chloride
• Synonyms: 3-bromo-5-cyanobenzene-1-sulfonyl chloride; 3-BROMO-5-CYANOBENZENESULFONYL CHLORIDE

Database IDs

• CAS Number: 49674-17-1
• MDL Number: MFCD10697739
• PubChem SID: 164292481
• PubChem CID: 53439621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5443976
• LogD (pH = 7.4): 2.5443976
• Log P: 2.5443976
• Molar Refractivity: 53.5966 cm^3
• Polarizability: 21.284641 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.466

Product Information

• Purity: 95%; 98%