4-(oxolan-3-ylmethanesulfonyl)aniline

• ChemBase ID: 274197
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: S(=O)(=O)(c1ccc(N)cc1)CC1COCC1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)CC1COCC1
• InChI: InChI=1S/C11H15NO3S/c12-10-1-3-11(4-2-10)16(13,14)8-9-5-6-15-7-9/h1-4,9H,5-8,12H2
• InChIKey: XRWJBYLNQKHWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-3-ylmethanesulfonyl)aniline
• IUPAC Traditional name: 4-(oxolan-3-ylmethanesulfonyl)aniline
• Synonyms: 4-[(oxolan-3-ylmethane)sulfonyl]aniline

Database IDs

• MDL Number: MFCD14643862
• PubChem SID: 164330107
• PubChem CID: 54593064

CALCULATED PROPERTIES

• Acid pKa: 19.201038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15547734
• LogD (pH = 7.4): 0.15559109
• Log P: 0.15559253
• Molar Refractivity: 63.2727 cm^3
• Polarizability: 24.798914 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.204

Product Information

• Purity: 95%