[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxidanesulfonic acid

• ChemBase ID: 172165
• Molecular Formular: C12H22O14S
• Molecular Mass: 422.35968
• Monoisotopic Mass: 422.07302638
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H](C(O[C@H]1CO)O)O)O)O)OS(=O)(=O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OC([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)OS(=O)(=O)O)O
• InChI: InChI=1S/C12H22O14S/c13-1-3-5(15)10(26-27(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6-,7-,8-,9-,10+,11?,12+/m1/s1
• InChIKey: ZMPFTLRVVIHHOO-YAEJXKJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxidanesulfonic acid
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxidanesulfonic acid
• Synonyms: 4-O-(3-O-Sulfo-β-D-galactopyranosyl)-D-glucose; Lactose-3'-sulfate

Database IDs

• CAS Number: 159358-51-7
• PubChem SID: 164228075
• PubChem CID: 71749715

CALCULATED PROPERTIES

• Acid pKa: -1.9463612
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -7.024785
• LogD (pH = 7.4): -7.024848
• Log P: -6.46244
• Molar Refractivity: 78.3285 cm^3
• Polarizability: 33.981823 Å^3
• Polar Surface Area: 232.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Beige Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere