1-(benzenesulfonyl)cyclopentane-1-carbonitrile

• ChemBase ID: 252520
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: S(=O)(=O)(C1(C#N)CCCC1)c1ccccc1
• Canonical SMILES: N#CC1(CCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H13NO2S/c13-10-12(8-4-5-9-12)16(14,15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
• InChIKey: PBMRZDFZKLOELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(benzenesulfonyl)cyclopentane-1-carbonitrile
• Synonyms: 1-(phenylsulfonyl)cyclopentanecarbonitrile

Database IDs

• MDL Number: MFCD00547153
• PubChem SID: 164308430
• PubChem CID: 1204325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3889031
• LogD (pH = 7.4): 2.3889031
• Log P: 2.3889031
• Molar Refractivity: 61.3295 cm^3
• Polarizability: 24.632708 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%