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

• ChemBase ID: 293643
• Molecular Formular: C11H17NO4S
• Molecular Mass: 259.32198
• Monoisotopic Mass: 259.08782903
• SMILES: O=S(=O)(c1ccc(C)cc1)N(CCO)CCO
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)C)CCO
• InChI: InChI=1S/C11H17NO4S/c1-10-2-4-11(5-3-10)17(15,16)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3
• InChIKey: NHFJDXPINIIUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-(2-hydroxyethyl)-S-(4-methylphenyl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-N-(2-hydroxyethyl)-S-(4-methylphenyl)ethanesulfonamido
• Synonyms: N,N-Bis(2-hydroxyethyl)-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 7146-67-0
• MDL Number: MFCD00020582
• PubChem SID: 180679174
• PubChem CID: 81565

CALCULATED PROPERTIES

• Acid pKa: 15.241221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15984608
• LogD (pH = 7.4): 0.15984608
• Log P: 0.15984608
• Molar Refractivity: 65.6351 cm^3
• Polarizability: 26.02299 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%