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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
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ChemBase ID:
133984
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Molecular Formular:
C13H15NO6S
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Molecular Mass:
313.3263
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Monoisotopic Mass:
313.06200821
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SMILES and InChIs
SMILES:
c1cc(ccc1N=C=S)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)N=C=S)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey:
RWANFUZQWINQBY-UJPOAAIJSA-N
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Cite this record
CBID:133984 http://www.chembase.cn/molecule-133984.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
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IUPAC Traditional name
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
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Synonyms
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Isothiocyanatophenyl β-D-glucopyranoside
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β-D-Glucopyranosylphenyl isothiocyanate
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β-D-Glucopyranosylphenyl 4-Isothiocyanate
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4-Isothiocyanatophenyl β-D-Glucopyranoside
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.200142
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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0.42343524
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LogD (pH = 7.4)
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0.4234307
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Log P
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0.42343763
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Molar Refractivity
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77.2462 cm3
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Polarizability
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30.287663 Å3
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Polar Surface Area
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111.74 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent