N-benzyl-2-hydroxyethane-1-sulfonamide

• ChemBase ID: 242879
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(NCc1ccccc1)CCO
• Canonical SMILES: OCCS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C9H13NO3S/c11-6-7-14(12,13)10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
• InChIKey: HWJCGWPSPCNZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-hydroxyethane-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-hydroxyethanesulfonamide
• Synonyms: N-benzyl-2-hydroxyethane-1-sulfonamide

Database IDs

• MDL Number: MFCD21298844
• PubChem SID: 164298789
• PubChem CID: 65744231

CALCULATED PROPERTIES

• Acid pKa: 10.631141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12501597
• LogD (pH = 7.4): -0.12523903
• Log P: -0.12501313
• Molar Refractivity: 53.9923 cm^3
• Polarizability: 21.809294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%