2-phenoxyethane-1-sulfonamide

• ChemBase ID: 284085
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(CCOc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)CCOc1ccccc1
• InChI: InChI=1S/C8H11NO3S/c9-13(10,11)7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
• InChIKey: VJYBGWMDZPWAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethane-1-sulfonamide
• IUPAC Traditional name: 2-phenoxyethanesulfonamide
• Synonyms: 2-phenoxyethane-1-sulfonamide

Database IDs

• MDL Number: MFCD00754393
• PubChem SID: 180669616
• PubChem CID: 54595861

CALCULATED PROPERTIES

• Acid pKa: 10.9917555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26098806
• LogD (pH = 7.4): 0.2608908
• Log P: 0.2609893
• Molar Refractivity: 48.7429 cm^3
• Polarizability: 20.036108 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%