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

• ChemBase ID: 160427
• Molecular Formular: C12H18ClNO5S
• Molecular Mass: 323.79302
• Monoisotopic Mass: 323.05942136
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)Sc1ccc(cc1)N)O)O)O.Cl
• Canonical SMILES: OCC1O[C@@H](Sc2ccc(cc2)N)C([C@H]([C@@H]1O)O)O.Cl
• InChI: InChI=1S/C12H17NO5S.ClH/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12;/h1-4,8-12,14-17H,5,13H2;1H/t8?,9-,10+,11?,12+;/m1./s1
• InChIKey: HKAFWLFFBCRHQI-UPNMXHQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S)-2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• IUPAC Traditional name: (2S,4S,5S)-2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• Synonyms: 4-Aminophenyl 1-Thio-β-D-mannopyranoside Hydrochloride; 4-Aminophenyl β-D-Thiomannopyranoside Hydrochloride

Database IDs

• CAS Number: 210049-19-7
• PubChem SID: 162254562
• PubChem CID: 46780345

CALCULATED PROPERTIES

• Acid pKa: 12.4691
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.0460526
• LogD (pH = 7.4): -1.0296806
• Log P: -1.029464
• Molar Refractivity: 71.4204 cm^3
• Polarizability: 28.095398 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Crystalline Solid
• Melting Point: 200-220°C dec.