3-(hydroxymethyl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 277736
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(c1cc(CO)ccc1)N(C)C
• Canonical SMILES: OCc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H13NO3S/c1-10(2)14(12,13)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3
• InChIKey: VJVFASBMKPZPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(hydroxymethyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-(hydroxymethyl)-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09817634
• PubChem SID: 164333646
• PubChem CID: 43558757

CALCULATED PROPERTIES

• Acid pKa: 14.699976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25927895
• LogD (pH = 7.4): 0.25927892
• Log P: 0.25927895
• Molar Refractivity: 54.8252 cm^3
• Polarizability: 21.768766 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%