tetrapotassium (2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate

• ChemBase ID: 173883
• Molecular Formular: C7H10K4O18S4
• Molecular Mass: 666.7967
• Monoisotopic Mass: 665.7298242
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COS(=O)(=O)[O-])OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+]
• Canonical SMILES: CO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C7H14O18S4.4K/c1-20-7-6(25-29(17,18)19)5(24-28(14,15)16)4(23-27(11,12)13)3(22-7)2-21-26(8,9)10;;;;/h3-7H,2H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19);;;;/q;4*+1/p-4/t3-,4-,5+,6+,7+;;;;/m1..../s1
• InChIKey: HZPXCLIBFFIKEA-FPRNHNDJSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapotassium (2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate
• IUPAC Traditional name: tetrapotassium (2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate
• Synonyms: Methyl α-D-Mannopyranoside Tetrakis(hydrogen sulfate) Tetrapotassium Salt; Methyl α-D-Mannopyranoside 2,3,4,6-Tetrasulfate, Potassium Salt

Database IDs

• CAS Number: 359437-03-9
• PubChem SID: 164229793
• PubChem CID: 71750422

CALCULATED PROPERTIES

• Acid pKa: -3.068169
• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): -11.57506
• LogD (pH = 7.4): -11.575065
• Log P: -10.444169
• Molar Refractivity: 76.155 cm^3
• Polarizability: 36.67659 Å^3
• Polar Surface Area: 284.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White to off-white solid
• Melting Point: 248-253°C