Molecule
Name
TEST molecule
IUPAC name
Butanedioic acid, hydroxy-, (S)-
Secondary names
Butanedioic acid, Hydroxysuccinic acid, (S)-Hydroxybutanedioic acid, (S)-Malic acid
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChI key
BJEPYKJPYRNKOW-UWTATZPHSA-N
CAS number
97-67-6
Comments
fake molecule full
Structure and atomic composition
Formula
R-$(COOH)_2CHOSF2$
Chemical formula
C4H6O5SF2
Structural formula
[OH]=[C][O][CH2][CH][OH][C]=[O][OH]
Charge
0
Unpaired electrons
0
  Atom Name Number
$^{16}O$ Full Isotope 4
$^2H$ or $D$ Full Isotope 4
Stereodescriptor
2S
Relations
  • enantiomer
  • diastereomer
Isotope mixture type
terrestrial abundance
Isotopes
  Isotope Mole fraction
R-$(COOH)_2CHOSF2$ 0.988845
Spin type
equilibrated
Spin quantum numbers
3/2 (ortho-H2), 3/2 (ortho-D2)
Equilibrium ortho/para ratio
2.5 (5/2)
Equilibrium meta/para ratio
4.5 (9/2)
Temperature at half ortho/para ratio
12.0 $K$
Isomer molecules
  Isomer molecule Mole fraction
R-$(COOH)_2CHOSF2$ 0.66
$^{12}C^1H_3D$ 0.34
Molar mass
134.0874 $g/mol$
State STP
solid
State NTP
solid
Protic
protic
Polarity
amphiphilic
Dipole
2.1 $D$
Molecule symmetry
Td
Case
spherical-top
Vibrations number
4
Vibrations
Label Mode Bond Symmetry Degeneracy Fundamental frequency Observed frequency Observed frequency Harmonic frequency Activity IR Activity Raman Strength Comments
V1 stretching sym. R-$(COOH)_2CHOSF2$ $A_{1}$ no 2917.0 2900.0 2902.0 3025.5 inactive active ia Raman: 2917.0 $cm^{-1}$ (gas)
V2 deformation $-C \leq H_3$ $E$ double 1534.0 1533.0 1537.0 1582.7 inactive active m inactif, but Coriolis interaction with V4 - Raman: 2917.0 $cm^{-1}$ (gas)
Comments
Vibrations of the main isotope: $^{12}CH_4$. Harmonic frequencies from Gray and Robiette (1979) - Data from NIST Chemistry WebBook
Publications
Chemical functions
  Function Number
$R-C(=O)-R$ 1
Chemical bonds
  Bond Number
$=C=O$ 2