3-[(cyclohexanesulfonyl)methyl]aniline

• ChemBase ID: 273652
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: S(=O)(=O)(Cc1cc(N)ccc1)C1CCCCC1
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)C1CCCCC1
• InChI: InChI=1S/C13H19NO2S/c14-12-6-4-5-11(9-12)10-17(15,16)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,14H2
• InChIKey: DXBBPCZTCWVWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexanesulfonyl)methyl]aniline
• IUPAC Traditional name: 3-[(cyclohexanesulfonyl)methyl]aniline
• Synonyms: 3-[(cyclohexanesulfonyl)methyl]aniline

Database IDs

• MDL Number: MFCD13161248
• PubChem SID: 164329562
• PubChem CID: 51889996

CALCULATED PROPERTIES

• Acid pKa: 19.885197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8327197
• LogD (pH = 7.4): 1.8501862
• Log P: 1.8504136
• Molar Refractivity: 70.6112 cm^3
• Polarizability: 27.79887 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%