4-[(1R)-1-hydroxyethyl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 280646
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@H](O)C)N(C)C
• Canonical SMILES: C[C@H](c1ccc(cc1)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C10H15NO3S/c1-8(12)9-4-6-10(7-5-9)15(13,14)11(2)3/h4-8,12H,1-3H3/t8-/m1/s1
• InChIKey: RCZASCNQAWNNQR-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-hydroxyethyl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1R)-1-hydroxyethyl]-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-[(1R)-1-hydroxyethyl]-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09863708
• PubChem SID: 180666177
• PubChem CID: 25324345

CALCULATED PROPERTIES

• Acid pKa: 14.62714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67585397
• LogD (pH = 7.4): 0.67585397
• Log P: 0.67585397
• Molar Refractivity: 59.244 cm^3
• Polarizability: 23.601168 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.608

Product Information

• Purity: 95%