3-(cyclopentanesulfonyl)aniline

• ChemBase ID: 256002
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: S(=O)(=O)(c1cc(N)ccc1)C1CCCC1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C11H15NO2S/c12-9-4-3-7-11(8-9)15(13,14)10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,12H2
• InChIKey: LAQAMRJFXNMGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentanesulfonyl)aniline
• IUPAC Traditional name: 3-(cyclopentanesulfonyl)aniline
• Synonyms: 3-(cyclopentylsulfonyl)aniline

Database IDs

• CAS Number: 80213-37-2
• MDL Number: MFCD10686708
• PubChem SID: 164311912
• PubChem CID: 12744609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6433026
• LogD (pH = 7.4): 1.6437036
• Log P: 1.6437087
• Molar Refractivity: 61.0092 cm^3
• Polarizability: 24.085667 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.446

Product Information

• Purity: 95%; 95+%