2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Nitrobenzenes

Organic compounds

Benzenoids

Benzene and substituted derivatives

Nitrobenzenes

Calculated Property

kind Value Source
logP 0.38 ALOGPS
logS -2.4 ALOGPS
Water Solubility 1.48e+00 g/l ALOGPS
logP 0.17 ChemAxon
IUPAC Name (2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol ChemAxon
Traditional IUPAC Name (2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol ChemAxon
Molecular Weight 348.238 ChemAxon
Monoisotopic Weight 348.060508229 ChemAxon
SMILES [H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@]([H])(F)[C@@]([H])(O)[C@]1([H])O ChemAxon
Molecular Formula C12H13FN2O9 ChemAxon
InChI InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1 ChemAxon
InChIKey InChIKey=UFSBFVZQJZMIOU-LZQZFOIKSA-N ChemAxon
Polar Surface Area (PSA) 170.79 ChemAxon
Refractivity 73.14 ChemAxon
Polarizability 28.94 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 12.53 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-glucosidase A : in Paenibacillus polymyxa