5-(2-bromopropanoyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 162943
• Molecular Formular: C10H12BrNO4S
• Molecular Mass: 322.17558
• Monoisotopic Mass: 320.96704087
• SMILES: c1c(c(cc(c1)C(=O)C(Br)C)S(=O)(=O)N)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)C(=O)C(Br)C
• InChI: InChI=1S/C10H12BrNO4S/c1-6(11)10(13)7-3-4-8(16-2)9(5-7)17(12,14)15/h3-6H,1-2H3,(H2,12,14,15)
• InChIKey: SQGAPXNJRUUJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromopropanoyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-(2-bromopropanoyl)-2-methoxybenzenesulfonamide
• Synonyms: 3’-Sulphonamido-4’-methoxyphenyl-3-bromo-2-propione; 5-(2-Bromo-1-oxopropyl)-2-methoxybenzenesulfonamide; 2-Bromo-1-(4'-methoxy-3'-sulfonamidophenyl)-1-propanone

Database IDs

• CAS Number: 86225-70-9
• PubChem SID: 162257078
• PubChem CID: 45038453

CALCULATED PROPERTIES

• Acid pKa: 9.436794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2708117
• LogD (pH = 7.4): 1.267339
• Log P: 1.2708561
• Molar Refractivity: 67.3125 cm^3
• Polarizability: 26.633768 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B684910

Phenethylamine derivative.