Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed O   > Oxiranecarboxylic acid, 2-(trifluoromethyl)-, (2S)- (9CI)
352431-33-5 structure

Oxiranecarboxylic acid, 2-(trifluoromethyl)-, (2S)- (9CI)

CAS No.:352431-33-5
Molecular Weight:440.541g/mol
Molecular Formula:C11H14CLNO (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1/i1D3,2D3
InChkey
YNDXUCZADRHECN-NHJNHIJVSA-N
Canonical Smiles
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C
Properties
Density
1.07
Computational chemical data
  • Molecular Weight:440.541g/molg/mol
  • Molecular Formula:C11H14CLNO
  • Compound Is Canonicalized:True
  • Exact Mass:440.248
  • Monoisotopic Mass:440.248
  • Complexity:925
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:93.1A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:6
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OQAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAASAGDAAAAAGwAACAAAD1SggAICCAAABgCI AqBSAAIAAAAgAAAICAFAAEgREBYAAQQiQAAFoAAOAYPI7PzPgAAAAAAAAADAAAYAADAAAYAADCAA AA==
 
<