2-(4-isothiocyanatophenoxy)-6-methyloxane-3,4,5-triol

• ChemBase ID: 131258
• Molecular Formular: C13H15NO5S
• Molecular Mass: 297.3269
• Monoisotopic Mass: 297.06709359
• SMILES: CC1C(C(C(C(O1)Oc1ccc(cc1)N=C=S)O)O)O
• Canonical SMILES: S=C=Nc1ccc(cc1)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C13H15NO5S/c1-7-10(15)11(16)12(17)13(18-7)19-9-4-2-8(3-5-9)14-6-20/h2-5,7,10-13,15-17H,1H3
• InChIKey: UDYHMLWCTHVMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isothiocyanatophenoxy)-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: 2-(4-isothiocyanatophenoxy)-6-methyloxane-3,4,5-triol
• Synonyms: Isothiocyanatophenyl β-L-fucopyranoside; β-L-Fucopyranosylphenyl isothiocyanate; Isothiocyanatophenyl α-L-fucopyranoside; α-L-Fucopyranosylphenyl isothiocyanate

Database IDs

• CAS Number: 95344-14-2; 142702-33-8
• PubChem SID: 162225536
• PubChem CID: 71308413

CALCULATED PROPERTIES

• Acid pKa: 12.213623
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4703453
• LogD (pH = 7.4): 1.4703408
• Log P: 1.4703476
• Molar Refractivity: 75.7025 cm^3
• Polarizability: 29.622023 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 3
• 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: 2-8°C