1-(benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol

• ChemBase ID: 136822
• Molecular Formular: C17H20O5S
• Molecular Mass: 336.4027
• Monoisotopic Mass: 336.10314474
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCC(COCc1ccccc1)O
• Canonical SMILES: OC(COS(=O)(=O)c1ccc(cc1)C)COCc1ccccc1
• InChI: InChI=1S/C17H20O5S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3
• InChIKey: HBMUWOSOGHUWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol
• IUPAC Traditional name: 1-(benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol
• Synonyms: (S)-(+)-1-Benzyloxy-3-tosyloxy-2-propanol; 3-Benzyl-sn-glycerol 1-tosylat; (S)-(+)-3-Benzyloxy-1,2-propanediol 1-(p-toluenesulfonate)

Database IDs

• CAS Number: 16495-04-8
• PubChem SID: 162231090
• PubChem CID: 4669333

CALCULATED PROPERTIES

• Acid pKa: 13.6128025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0926974
• LogD (pH = 7.4): 3.0926971
• Log P: 3.0926974
• Molar Refractivity: 87.8226 cm^3
• Polarizability: 35.198048 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H20O5S