(2R,3R)-2,3-dihydroxy-4-[(4-methylbenzenesulfonyl)oxy]butyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 137516
• Molecular Formular: C18H22O8S2
• Molecular Mass: 430.49248
• Monoisotopic Mass: 430.07560966
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@H]([C@@H](COS(=O)(=O)c1ccc(cc1)C)O)O
• Canonical SMILES: O[C@@H]([C@@H](COS(=O)(=O)c1ccc(cc1)C)O)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22O8S2/c1-13-3-7-15(8-4-13)27(21,22)25-11-17(19)18(20)12-26-28(23,24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FOQGPMGPNUYCOK-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxy-4-[(4-methylbenzenesulfonyl)oxy]butyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2R,3R)-2,3-dihydroxy-4-[(4-methylbenzenesulfonyl)oxy]butyl 4-methylbenzenesulfonate
• Synonyms: D-Threitol 1,4-di-p-tosylate; D-苏糖醇1,4-二对甲苯磺酸酯

Database IDs

• CAS Number: 50623-73-9
• MDL Number: MFCD00064512
• PubChem SID: 162231778
• PubChem CID: 11037390

CALCULATED PROPERTIES

• Acid pKa: 12.989107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6588745
• LogD (pH = 7.4): 2.6588733
• Log P: 2.6588745
• Molar Refractivity: 102.364 cm^3
• Polarizability: 41.833366 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H22O8S2