2-(4-bromobenzenesulfonyl)-2-methylpropanenitrile

• ChemBase ID: 267274
• Molecular Formular: C10H10BrNO2S
• Molecular Mass: 288.1609
• Monoisotopic Mass: 286.96156157
• SMILES: S(=O)(=O)(C(C#N)(C)C)c1ccc(cc1)Br
• Canonical SMILES: N#CC(S(=O)(=O)c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H10BrNO2S/c1-10(2,7-12)15(13,14)9-5-3-8(11)4-6-9/h3-6H,1-2H3
• InChIKey: BZURLKRPSDLFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(4-bromobenzenesulfonyl)-2-methylpropanenitrile
• Synonyms: 2-[(4-bromobenzene)sulfonyl]-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD12816678
• PubChem SID: 164323184
• PubChem CID: 47002977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5763369
• LogD (pH = 7.4): 2.5763369
• Log P: 2.5763369
• Molar Refractivity: 61.7065 cm^3
• Polarizability: 24.562468 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%