4-(cyclopentanesulfonyl)aniline

• ChemBase ID: 255772
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: S(=O)(=O)(c1ccc(N)cc1)C1CCCC1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C11H15NO2S/c12-9-5-7-11(8-6-9)15(13,14)10-3-1-2-4-10/h5-8,10H,1-4,12H2
• InChIKey: RVGOJORVZBRFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentanesulfonyl)aniline
• IUPAC Traditional name: 4-(cyclopentanesulfonyl)aniline
• Synonyms: 4-(cyclopentylsulfonyl)aniline

Database IDs

• CAS Number: 86810-83-5
• MDL Number: MFCD10666938
• PubChem SID: 164311682
• PubChem CID: 12958315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6435877
• LogD (pH = 7.4): 1.6437072
• Log P: 1.6437087
• Molar Refractivity: 61.0092 cm^3
• Polarizability: 24.08487 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.446

Product Information

• Purity: 95%; 95+%