N-(furan-2-ylmethyl)-4-[(1R)-1-hydroxyethyl]benzene-1-sulfonamide

• ChemBase ID: 280703
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(cc1)[C@H](O)C
• Canonical SMILES: C[C@H](c1ccc(cc1)S(=O)(=O)NCc1ccco1)O
• InChI: InChI=1S/C13H15NO4S/c1-10(15)11-4-6-13(7-5-11)19(16,17)14-9-12-3-2-8-18-12/h2-8,10,14-15H,9H2,1H3/t10-/m1/s1
• InChIKey: GMFIHQHJCPHFLG-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-[(1R)-1-hydroxyethyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-[(1R)-1-hydroxyethyl]benzenesulfonamide
• Synonyms: N-(2-furylmethyl)-4-[(1R)-1-hydroxyethyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD09863746
• PubChem SID: 180666234
• PubChem CID: 25324377

CALCULATED PROPERTIES

• Acid pKa: 10.137189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2368888
• LogD (pH = 7.4): 1.2361937
• Log P: 1.2368977
• Molar Refractivity: 71.3508 cm^3
• Polarizability: 28.23605 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.136

Product Information

• Purity: 95%