1-bromo-4-(propane-1-sulfonyl)benzene

• ChemBase ID: 290567
• Molecular Formular: C9H11BrO2S
• Molecular Mass: 263.15144
• Monoisotopic Mass: 261.96631259
• SMILES: O=S(=O)(c1ccc(Br)cc1)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrO2S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: ILRRBENNUDNIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(propane-1-sulfonyl)benzene
• IUPAC Traditional name: 1-bromo-4-(propane-1-sulfonyl)benzene
• Synonyms: 1-Bromo-4-(propylsulfonyl)benzene

Database IDs

• CAS Number: 223557-20-8
• PubChem SID: 180676098
• PubChem CID: 21612717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6138265
• LogD (pH = 7.4): 2.6138265
• Log P: 2.6138265
• Molar Refractivity: 56.874 cm^3
• Polarizability: 22.828175 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%