(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

• ChemBase ID: 313004
• Molecular Formular: C12H19Cl3O8
• Molecular Mass: 397.63346
• Monoisotopic Mass: 396.01455061
• SMILES: [C@H]1([C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@@]1(O[C@@H]([C@H]([C@@H]1O)O)CCl)CCl)O)O)Cl
• Canonical SMILES: ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl
• InChI: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
• InChIKey: BAQAVOSOZGMPRM-QBMZZYIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
• IUPAC Traditional name: splenda
• Synonyms: Sucralose

Database IDs

• CAS Number: 56038-13-2

CALCULATED PROPERTIES

• Acid pKa: 11.90852
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.46505958
• LogD (pH = 7.4): -0.46507284
• Log P: -0.4650594
• Molar Refractivity: 77.9271 cm^3
• Polarizability: 32.654526 Å^3
• Polar Surface Area: 128.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base