4-[(4-methylbenzenesulfonyl)oxy]-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol

• ChemBase ID: 249662
• Molecular Formular: C19H21N3O6S
• Molecular Mass: 419.45154
• Monoisotopic Mass: 419.11510641
• SMILES: n1(nc(C(C(C(COS(=O)(=O)c2ccc(cc2)C)O)O)O)cn1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC(C(C(c1cnn(n1)c1ccccc1)O)O)O
• InChI: InChI=1S/C19H21N3O6S/c1-13-7-9-15(10-8-13)29(26,27)28-12-17(23)19(25)18(24)16-11-20-22(21-16)14-5-3-2-4-6-14/h2-11,17-19,23-25H,12H2,1H3
• InChIKey: WHXCEDUFWVSHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylbenzenesulfonyl)oxy]-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol
• IUPAC Traditional name: 4-[(4-methylbenzenesulfonyl)oxy]-1-(2-phenyl-1,2,3-triazol-4-yl)butane-1,2,3-triol
• Synonyms: 2,3,4-trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 99099-78-2
• MDL Number: MFCD06660544
• PubChem SID: 164305572
• PubChem CID: 4962573

CALCULATED PROPERTIES

• Acid pKa: 12.187805
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2336998
• LogD (pH = 7.4): 1.2336929
• Log P: 1.2337
• Molar Refractivity: 115.8666 cm^3
• Polarizability: 41.982002 Å^3
• Polar Surface Area: 134.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 166°C
• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%