(2S,3S,4R,5R)-1,1-bis(ethanesulfonyl)hexane-2,3,4,5-tetrol

• ChemBase ID: 177496
• Molecular Formular: C10H22O8S2
• Molecular Mass: 334.40688
• Monoisotopic Mass: 334.07560966
• SMILES: C([C@H](O)[C@@H]([C@H]([C@@H](O)C)O)O)(S(=O)(=O)CC)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)C(S(=O)(=O)CC)[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O
• InChI: InChI=1S/C10H22O8S2/c1-4-19(15,16)10(20(17,18)5-2)9(14)8(13)7(12)6(3)11/h6-14H,4-5H2,1-3H3
• InChIKey: GAYPCIYXXTVAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-1,1-bis(ethanesulfonyl)hexane-2,3,4,5-tetrol
• IUPAC Traditional name: (2S,3S,4R,5R)-1,1-bis(ethanesulfonyl)hexane-2,3,4,5-tetrol
• Synonyms: 1,6-dideoxy-1,1-bis(ethylsulfonyl)-L-Mannitol; 1,1-Diethylsulfonyl-L-rhamnose; L-Rhamnose Bis(ethylsulfone)

Database IDs

• CAS Number: 54253-49-5
• PubChem SID: 164233406
• PubChem CID: 13420528

CALCULATED PROPERTIES

• Acid pKa: 12.23338
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.9098868
• LogD (pH = 7.4): -2.909893
• Log P: -2.9098866
• Molar Refractivity: 71.236 cm^3
• Polarizability: 30.286987 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid