2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol

• ChemBase ID: 132161
• Molecular Formular: C12H15NO7S
• Molecular Mass: 317.315
• Monoisotopic Mass: 317.05692283
• SMILES: c1cc(ccc1[N+](=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Sc2ccc(cc2)[N+](=O)[O-])C(C(C1O)O)O
• InChI: InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2
• InChIKey: IXFOBQXJWRLXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol
• Synonyms: 4-Nitrophenyl 1-thio-β-D-galactopyranoside; 4-Nitrophenyl 1-thio-β-D-glucopyranoside

Database IDs

• CAS Number: 1230-27-9; 2788-56-9
• MDL Number: MFCD00038072; MFCD00069830
• PubChem SID: 162226438; 24897559
• PubChem CID: 313290

CALCULATED PROPERTIES

• Acid pKa: 12.46495
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.2605539
• LogD (pH = 7.4): -0.2605576
• Log P: -0.26055387
• Molar Refractivity: 74.0447 cm^3
• Polarizability: 28.949465 Å^3
• Polar Surface Area: 135.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C