5-bromo-N,2-dimethylbenzene-1-sulfonamide

• ChemBase ID: 271857
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(c1cc(ccc1C)Br)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(Br)ccc1C
• InChI: InChI=1S/C8H10BrNO2S/c1-6-3-4-7(9)5-8(6)13(11,12)10-2/h3-5,10H,1-2H3
• InChIKey: SGSUJQYIGUWVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,2-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-N,2-dimethylbenzenesulfonamide
• Synonyms: 5-bromo-N,2-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11177179
• PubChem SID: 164327767
• PubChem CID: 8777805

CALCULATED PROPERTIES

• Acid pKa: 9.722935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0851038
• LogD (pH = 7.4): 2.0833023
• Log P: 2.0851266
• Molar Refractivity: 55.7766 cm^3
• Polarizability: 22.118898 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%