4-acetyl-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 250827
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(NCC1OCCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C13H17NO4S/c1-10(15)11-4-6-13(7-5-11)19(16,17)14-9-12-3-2-8-18-12/h4-7,12,14H,2-3,8-9H2,1H3
• InChIKey: VYRZYAVHLNHTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-acetyl-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07688001
• PubChem SID: 164306737
• PubChem CID: 3401907

CALCULATED PROPERTIES

• Acid pKa: 9.843229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77917176
• LogD (pH = 7.4): 0.7778053
• Log P: 0.77918917
• Molar Refractivity: 71.7701 cm^3
• Polarizability: 28.552706 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%