2-bromo-5-(dimethylamino)benzene-1-sulfonyl chloride

• ChemBase ID: 240321
• Molecular Formular: C8H9BrClNO2S
• Molecular Mass: 298.58456
• Monoisotopic Mass: 296.92258921
• SMILES: S(=O)(=O)(c1cc(N(C)C)ccc1Br)Cl
• Canonical SMILES: CN(c1ccc(c(c1)S(=O)(=O)Cl)Br)C
• InChI: InChI=1S/C8H9BrClNO2S/c1-11(2)6-3-4-7(9)8(5-6)14(10,12)13/h3-5H,1-2H3
• InChIKey: ASGFPHYVJDMJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(dimethylamino)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-5-(dimethylamino)benzenesulfonyl chloride
• Synonyms: 2-bromo-5-(dimethylamino)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22392116
• PubChem SID: 164296231
• PubChem CID: 71756526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7962976
• LogD (pH = 7.4): 2.7963448
• Log P: 2.7963452
• Molar Refractivity: 62.3036 cm^3
• Polarizability: 24.1846 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%