1-[4-(bromomethyl)benzenesulfonyl]-4-methylbenzene

• ChemBase ID: 256837
• Molecular Formular: C14H13BrO2S
• Molecular Mass: 325.22082
• Monoisotopic Mass: 323.98196266
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H13BrO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3
• InChIKey: NIJUFNRIEGWRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)benzenesulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1-[4-(bromomethyl)benzenesulfonyl]-4-methylbenzene
• Synonyms: 1-(bromomethyl)-4-[(4-methylphenyl)sulfonyl]benzene

Database IDs

• MDL Number: MFCD00518445
• PubChem SID: 164312747
• PubChem CID: 2303923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.214239
• LogD (pH = 7.4): 4.214239
• Log P: 4.214239
• Molar Refractivity: 77.4818 cm^3
• Polarizability: 30.615377 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%