2-hydroxy-S-(4-methylphenyl)ethane-1-sulfonamido

• ChemBase ID: 170577
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: c1cc(ccc1S(=O)(=O)NCCO)C
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H13NO3S/c1-8-2-4-9(5-3-8)14(12,13)10-6-7-11/h2-5,10-11H,6-7H2,1H3
• InChIKey: SIIWTWXTZDDNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-S-(4-methylphenyl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-S-(4-methylphenyl)ethanesulfonamido
• Synonyms: N-(2-Hydroxyethyl)-p-toluenesulfonamide; N-Tosylethanolamine; N-(2-Hydroxyethyl)-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 14316-14-4
• PubChem SID: 164226487
• PubChem CID: 1895595

CALCULATED PROPERTIES

• Acid pKa: 10.396859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62626714
• LogD (pH = 7.4): 0.6258847
• Log P: 0.626272
• Molar Refractivity: 54.4461 cm^3
• Polarizability: 21.701143 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 55-57°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Reinhardt, G., et al.: J. Appl. Biochem., 2, 495 (1980)