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

• ChemBase ID: 290991
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: O=S(=O)(c1cc(C)cc(Br)c1)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(C)cc(c1)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-6-3-7(9)5-8(4-6)13(11,12)10-2/h3-5,10H,1-2H3
• InChIKey: JQYBMUGSJWMEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N,5-dimethylbenzenesulfonamide
• Synonyms: 3-Bromo-N,5-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 1020252-91-8
• PubChem SID: 180676522
• PubChem CID: 46738694

CALCULATED PROPERTIES

• Acid pKa: 9.568694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0850937
• LogD (pH = 7.4): 2.0825274
• Log P: 2.0851266
• Molar Refractivity: 55.7766 cm^3
• Polarizability: 22.117647 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%