2-bromo-5-methoxybenzene-1-sulfonamide

• ChemBase ID: 236809
• Molecular Formular: C7H8BrNO3S
• Molecular Mass: 266.11232
• Monoisotopic Mass: 264.94082612
• SMILES: S(=O)(=O)(c1cc(ccc1Br)OC)N
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N)Br
• InChI: InChI=1S/C7H8BrNO3S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: IOTSKPOLDPSFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-5-methoxybenzenesulfonamide
• Synonyms: 2-bromo-5-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18379741
• PubChem SID: 164292719
• PubChem CID: 51000083

CALCULATED PROPERTIES

• Acid pKa: 9.017093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.190241
• LogD (pH = 7.4): 1.1811891
• Log P: 1.1903579
• Molar Refractivity: 52.3019 cm^3
• Polarizability: 21.153046 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%