chempirical

O-Nitrophenyl β-D-thiogalactoside

C12H15NO7SCAS 1158-17-4317.31 g/mol

Open in Covalent MOL file
ON+O−SOHOHOHOOH
AlcoholEtherNitroSulfide

Properties

Molecular formula
C12H15NO7S
Molar mass
317.31 g/mol
Exact mass
317.0569 Da
Melting point
196 °C
logP
-0.51Crippen estimate
Polar surface area
133.3 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
4
Stereocentres
S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
1158-17-4
SMILES
O=[N+]([O-])c1ccccc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey
SZAOZNVCHHBUDZ-RUXWNWLUSA-N
InChI
InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • β-D-Galactopyranoside, 2-nitrophenyl 1-thio-
  • Galactopyranoside, o-nitrophenyl 1-thio-, β-D-
  • Galactopyranoside, o-nitrophenyl 1-thio-
  • 2-Nitrophenyl 1-thio-β-D-galactopyranoside
  • Thio-o-nitrophenyl-β-D-galactopyranoside
  • o-Nitrophenyl 1-thio-β-D-galactoside
  • 2-Nitrophenyl-β-D-thiogalactopyranoside

Work with O-Nitrophenyl β-D-thiogalactoside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Nitrophenyl β-D-glucopyranoside2816-24-260 % similar Ortho-nitrophenyl-β-galactoside369-07-360 % similar P-Nitrophenyl α-D-mannopyranoside10357-27-448 % similar P-Nitrophenyl β-D-glucopyranoside2492-87-748 % similar P-Nitrophenyl β-D-galactopyranoside3150-24-148 % similar P-Nitrophenyl β-D-mannopyranoside35599-02-148 % similar P-Nitrophenyl α-D-glucopyranoside3767-28-048 % similar P-Nitrophenyl α-D-galactopyranoside7493-95-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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