1-bromo-3-(propane-2-sulfonyl)benzene

• ChemBase ID: 292151
• Molecular Formular: C9H11BrO2S
• Molecular Mass: 263.15144
• Monoisotopic Mass: 261.96631259
• SMILES: O=S(=O)(c1cc(Br)ccc1)C(C)C
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H11BrO2S/c1-7(2)13(11,12)9-5-3-4-8(10)6-9/h3-7H,1-2H3
• InChIKey: XPYUPOJVBBWILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(propane-2-sulfonyl)benzene
• IUPAC Traditional name: 1-bromo-3-(propane-2-sulfonyl)benzene
• Synonyms: 1-Bromo-3-(isopropylsulfonyl)benzene

Database IDs

• CAS Number: 70399-01-8
• PubChem SID: 180677682
• PubChem CID: 22953613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6600685
• LogD (pH = 7.4): 2.6600685
• Log P: 2.6600685
• Molar Refractivity: 56.6858 cm^3
• Polarizability: 22.82833 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%