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149809-43-8 | D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-
CAS No: 149809-43-8 Catalog No: AG001M15 MDL No:MFCD13195567
Product Description
Catalog Number:
AG001M15
Chemical Name:
D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-
CAS Number:
149809-43-8
Molecular Formula:
C21H21F2N3O4S
Molecular Weight:
449.4709
MDL Number:
MFCD13195567
IUPAC Name:
[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1
InChI Key:
DFWVLCJRFGIRAK-KKSFZXQISA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1CO[C@@](C1)(Cn1ncnc1)c1ccc(cc1F)F
Properties
Complexity:
701
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
449.122g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
449.473g/mol
Monoisotopic Mass:
449.122g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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