4-(oxolan-2-ylmethanesulfonyl)aniline

• ChemBase ID: 272520
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: S(=O)(=O)(CC1OCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)CC1CCCO1
• InChI: InChI=1S/C11H15NO3S/c12-9-3-5-11(6-4-9)16(13,14)8-10-2-1-7-15-10/h3-6,10H,1-2,7-8,12H2
• InChIKey: PVAXIWJHFXKEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethanesulfonyl)aniline
• IUPAC Traditional name: 4-(oxolan-2-ylmethanesulfonyl)aniline
• Synonyms: 4-[(oxolan-2-ylmethane)sulfonyl]aniline

Database IDs

• MDL Number: MFCD14643851
• PubChem SID: 164328430
• PubChem CID: 50989671

CALCULATED PROPERTIES

• Acid pKa: 18.66002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5552934
• LogD (pH = 7.4): 0.5554052
• Log P: 0.55540663
• Molar Refractivity: 62.5201 cm^3
• Polarizability: 24.798819 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.698

Product Information

• Purity: 95%