2-(cyclopentanesulfonyl)aniline

• ChemBase ID: 256335
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: S(=O)(=O)(c1c(N)cccc1)C1CCCC1
• Canonical SMILES: Nc1ccccc1S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C11H15NO2S/c12-10-7-3-4-8-11(10)15(13,14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6,12H2
• InChIKey: NDFGZXFQVSEJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentanesulfonyl)aniline
• IUPAC Traditional name: 2-(cyclopentanesulfonyl)aniline
• Synonyms: 2-(cyclopentylsulfonyl)aniline

Database IDs

• MDL Number: MFCD10686855
• PubChem SID: 164312245
• PubChem CID: 12646367

CALCULATED PROPERTIES

• Acid pKa: 17.753908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6436893
• LogD (pH = 7.4): 1.6437085
• Log P: 1.6437087
• Molar Refractivity: 61.0092 cm^3
• Polarizability: 24.08724 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%