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1152-39-2 | β-D-Glucopyranoside, 4-methylphenyl 1-thio-
CAS No: 1152-39-2 Catalog No: AG000GF0 MDL No:
Product Description
Catalog Number:
AG000GF0
Chemical Name:
β-D-Glucopyranoside, 4-methylphenyl 1-thio-
CAS Number:
1152-39-2
Molecular Formula:
C13H18O5S
Molecular Weight:
286.3440
IUPAC Name:
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
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
InChI Key:
IQCLIQLFPVKINX-LBELIVKGSA-N
SMILES:
OC[C@H]1O[C@@H](Sc2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
286.087g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
286.342g/mol
Monoisotopic Mass:
286.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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