1-(3-bromopropanesulfonyl)-4-methylbenzene

• ChemBase ID: 246989
• Molecular Formular: C10H13BrO2S
• Molecular Mass: 277.17802
• Monoisotopic Mass: 275.98196266
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCCBr
• Canonical SMILES: BrCCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H13BrO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h3-6H,2,7-8H2,1H3
• InChIKey: ZOEACTLFFZEVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropanesulfonyl)-4-methylbenzene
• IUPAC Traditional name: 1-(3-bromopropanesulfonyl)-4-methylbenzene
• Synonyms: 1-(3-bromopropanesulfonyl)-4-methylbenzene

Database IDs

• MDL Number: MFCD11164524
• PubChem SID: 164302899
• PubChem CID: 28355513

CALCULATED PROPERTIES

• Acid pKa: 19.834131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3891098
• LogD (pH = 7.4): 2.3891098
• Log P: 2.3891098
• Molar Refractivity: 62.212 cm^3
• Polarizability: 24.481005 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%