2-hydroxy-N,N,5-trimethylbenzene-1-sulfonamide

• ChemBase ID: 261322
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)O)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C9H13NO3S/c1-7-4-5-8(11)9(6-7)14(12,13)10(2)3/h4-6,11H,1-3H3
• InChIKey: QPHMQUSKEJPDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N,N,5-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-hydroxy-N,N,5-trimethylbenzenesulfonamide
• Synonyms: 2-hydroxy-N,N,5-trimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912855
• PubChem SID: 164317232
• PubChem CID: 15526065

CALCULATED PROPERTIES

• Acid pKa: 7.5024114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2322218
• LogD (pH = 7.4): 0.98638594
• Log P: 1.2364848
• Molar Refractivity: 55.0314 cm^3
• Polarizability: 21.688215 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%