1-bromo-4-(2-methylpropanesulfonyl)benzene

• ChemBase ID: 290568
• Molecular Formular: C10H13BrO2S
• Molecular Mass: 277.17802
• Monoisotopic Mass: 275.98196266
• SMILES: O=S(=O)(c1ccc(Br)cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C10H13BrO2S/c1-8(2)7-14(12,13)10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3
• InChIKey: PKROCKAQCTYPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-methylpropanesulfonyl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-methylpropanesulfonyl)benzene
• Synonyms: 1-Bromo-4-(isobutylsulfonyl)benzene

Database IDs

• CAS Number: 856060-51-0
• PubChem SID: 180676099
• PubChem CID: 56776816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9787993
• LogD (pH = 7.4): 2.9787993
• Log P: 2.9787993
• Molar Refractivity: 61.3456 cm^3
• Polarizability: 24.64369 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%