2-bromo-5-(propane-2-sulfonyl)pyridine

• ChemBase ID: 287940
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: O=S(=O)(c1cnc(Br)cc1)C(C)C
• Canonical SMILES: Brc1ccc(cn1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C8H10BrNO2S/c1-6(2)13(11,12)7-3-4-8(9)10-5-7/h3-6H,1-2H3
• InChIKey: MEABPHLOPKUYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(propane-2-sulfonyl)pyridine
• IUPAC Traditional name: 2-bromo-5-(propane-2-sulfonyl)pyridine
• Synonyms: 2-Bromo-5-(isopropylsulfonyl)pyridine

Database IDs

• CAS Number: 1245648-96-7
• PubChem SID: 180673471
• PubChem CID: 52988180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.647918
• LogD (pH = 7.4): 1.647918
• Log P: 1.647918
• Molar Refractivity: 55.3711 cm^3
• Polarizability: 22.069502 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%