(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(sodiosulfanyl)oxane-3,4,5-triol hydrate

• ChemBase ID: 136819
• Molecular Formular: C6H13NaO6S
• Molecular Mass: 236.21859
• Monoisotopic Mass: 236.03305342
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[Na])O)O)O)O.O
• Canonical SMILES: OC[C@H]1O[C@@H](S[Na])[C@@H]([C@H]([C@@H]1O)O)O.O
• InChI: InChI=1S/C6H12O5S.Na.H2O/c7-1-2-3(8)4(9)5(10)6(12)11-2;;/h2-10,12H,1H2;;1H2/q;+1;/p-1/t2-,3-,4+,5-,6+;;/m1../s1
• InChIKey: FOVTYEYRNBRYMM-UZUGEDCSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(sodiosulfanyl)oxane-3,4,5-triol hydrate
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(sodiosulfanyl)oxane-3,4,5-triol hydrate
• Synonyms: 1-Thio-β-D-glucose sodium salt hydrate; 1-硫代-β-D-葡萄糖 钠盐 水合物

Database IDs

• CAS Number: 255818-98-5
• EC Number: 234-200-6
• MDL Number: MFCD00799594
• PubChem SID: 24870711; 162231087
• PubChem CID: 16213137

CALCULATED PROPERTIES

• Acid pKa: 12.513949
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.6418
• LogD (pH = 7.4): -3.6418033
• Log P: -3.6418
• Molar Refractivity: 41.2457 cm^3
• Polarizability: 19.151842 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +3.5°, c = 1.5 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C6H11NaO5S · xH2O