chempirical

Sucrose benzoate

C19H28O13CAS 12738-64-6464.42 g/mol

Open in Covalent MOL file
OHOOHOOHOOOHOHOHHOHOHO
AcetalAlcoholCarboxylic acidEther

Properties

Molecular formula
C19H28O13
Molar mass
464.42 g/mol
Exact mass
464.1530 Da
Melting point
98 °C
logP
-4.01Crippen estimate
Polar surface area
226.8 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
6
Stereocentres
R, S, R, R, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
12738-64-6
SMILES
O=C(O)c1ccccc1.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey
GYUJITDJMFVEPZ-AKSHDPDZSA-N
InChI
InChI=1S/C12H22O11.C7H6O2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;8-7(9)6-4-2-1-3-5-6/h4-11,13-20H,1-3H2;1-5H,(H,8,9)/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • α-D-Glucopyranoside, β-D-fructofuranosyl, benzoate
  • Benzoylsaccharose
  • Saccharose benzoate
  • Uniplex 280
  • Uniplex 280CG

Work with Sucrose benzoate

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

Sucrose57-50-168 % similar Raffinose512-69-661 % similar Kestose470-69-959 % similar Sucrose laurate37266-93-658 % similar Sucrose octadecanoate37318-31-358 % similar Nystose13133-07-858 % similar Stachyose tetrahydrate10094-58-358 % similar D-Raffinose pentahydrate17629-30-058 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook