N-[2-(4-hydroxyphenyl)ethyl]methanesulfonamide

• ChemBase ID: 51820
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(NCCc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C9H13NO3S/c1-14(12,13)10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
• InChIKey: ZTPAJHLDDRGNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]methanesulfonamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]methanesulfonamide
• Synonyms: N-[2-(4-Hydroxyphenyl)ethyl]methanesulfonamide

Database IDs

• CAS Number: 883107-35-5
• MDL Number: MFCD02682911
• PubChem SID: 162056583
• PubChem CID: 2762411

CALCULATED PROPERTIES

• Acid pKa: 9.501925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3979526
• LogD (pH = 7.4): 0.39459664
• Log P: 0.39799556
• Molar Refractivity: 54.3121 cm^3
• Polarizability: 21.795813 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%