N-(4-hydroxyphenyl)-N-methylmethanesulfonamide

• ChemBase ID: 257816
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)C
• Canonical SMILES: CN(S(=O)(=O)C)c1ccc(cc1)O
• InChI: InChI=1S/C8H11NO3S/c1-9(13(2,11)12)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3
• InChIKey: UTJCBWGFCODDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-N-methylmethanesulfonamide
• Synonyms: N-(4-hydroxyphenyl)-N-methylmethanesulfonamide

Database IDs

• CAS Number: 3572-85-8
• MDL Number: MFCD00584649
• PubChem SID: 164313726
• PubChem CID: 198964

CALCULATED PROPERTIES

• Acid pKa: 9.519561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26645446
• LogD (pH = 7.4): 0.2632283
• Log P: 0.26649573
• Molar Refractivity: 49.6188 cm^3
• Polarizability: 19.958782 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.35

Product Information

• Purity: 95%