2-hydroxy-N-methyl-S-phenylethane-1-sulfonamido

• ChemBase ID: 44368
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(N(CCO)C)c1ccccc1
• Canonical SMILES: OCCN(S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C9H13NO3S/c1-10(7-8-11)14(12,13)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
• InChIKey: ZXWCWODYFUWWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-methyl-S-phenylethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-N-methyl-S-phenylethanesulfonamido
• Synonyms: N-(2-Hydroxyethyl)-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 59724-60-6
• MDL Number: MFCD00591616
• PubChem SID: 162049131
• PubChem CID: 14868622

CALCULATED PROPERTIES

• Acid pKa: 15.542988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3365267
• LogD (pH = 7.4): 0.3365267
• Log P: 0.3365267
• Molar Refractivity: 54.3016 cm^3
• Polarizability: 21.775055 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%