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

• ChemBase ID: 92690
• Molecular Formular: C9H12BrNO3S
• Molecular Mass: 294.16548
• Monoisotopic Mass: 292.97212625
• SMILES: S(=O)(=O)(c1c(ccc(c1)Br)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(C)C)Br
• InChI: InChI=1S/C9H12BrNO3S/c1-11(2)15(12,13)9-6-7(10)4-5-8(9)14-3/h4-6H,1-3H3
• InChIKey: ZAQVQBBHHBMCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2-methoxy-N,N-dimethylbenzenesulfonamide
• Synonyms: 5-Bromo-N,N-dimethyl-2-methoxybenzenesulphonamide 97%; 5-Bromo-2-methoxy-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 871269-16-8
• MDL Number: MFCD06808833
• PubChem SID: 162079388
• PubChem CID: 6473134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6377101
• LogD (pH = 7.4): 1.6377101
• Log P: 1.6377101
• Molar Refractivity: 62.0953 cm^3
• Polarizability: 24.752768 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%