(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-methylphenyl)sulfanyl]oxane-3,4,5-triol

• ChemBase ID: 140928
• Molecular Formular: C13H18O5S
• Molecular Mass: 286.34402
• Monoisotopic Mass: 286.08749468
• SMILES: Cc1ccc(cc1)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Sc2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
• InChIKey: IQCLIQLFPVKINX-LBELIVKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-methylphenyl)sulfanyl]oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-methylphenyl)sulfanyl]oxane-3,4,5-triol
• Synonyms: p-Tolyl β-D-thioglucopyranoside; p-Tolyl 1-thio-β-D-glucopyranoside; 对甲苯基-β-D-硫代吡喃葡萄糖苷; 对甲苯基-1-硫代-β-D-吡喃葡萄糖苷

Database IDs

• CAS Number: 1152-39-2
• MDL Number: MFCD11045365
• PubChem SID: 162235165
• PubChem CID: 14804359

CALCULATED PROPERTIES

• Acid pKa: 12.467375
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.3128833
• LogD (pH = 7.4): 0.31287962
• Log P: 0.31288335
• Molar Refractivity: 71.7612 cm^3
• Polarizability: 28.690538 Å^3
• Polar Surface Area: 90.15 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

Product Information

• Purity: ≥98.5%; 99%
• Empirical Formula (Hill Notation): C13H18O5S

DETAILS

Sigma Aldrich - 689033

Packaging
100, 500 mg in glass bottle