2-(3-bromophenyl)ethene-1-sulfonamide

• ChemBase ID: 286002
• Molecular Formular: C8H8BrNO2S
• Molecular Mass: 262.12362
• Monoisotopic Mass: 260.9459115
• SMILES: S(=O)(=O)(/C=C/c1cc(Br)ccc1)N
• Canonical SMILES: Brc1cccc(c1)/C=C/S(=O)(=O)N
• InChI: InChI=1S/C8H8BrNO2S/c9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-6H,(H2,10,11,12)
• InChIKey: WDNBUUMILFODSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)ethene-1-sulfonamide
• IUPAC Traditional name: 2-(3-bromophenyl)ethenesulfonamide
• Synonyms: 2-(3-bromophenyl)ethene-1-sulfonamide

Database IDs

• MDL Number: MFCD12192954
• PubChem SID: 180671533
• PubChem CID: 22751046

CALCULATED PROPERTIES

• Acid pKa: 11.3148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5689894
• LogD (pH = 7.4): 1.5689431
• Log P: 1.56899
• Molar Refractivity: 55.6152 cm^3
• Polarizability: 22.031525 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%