16217602
  -OEChem-05142410402D

 27 26  0     0  0  0  0  0  0999 V2000
    3.4030   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.0369    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.0369    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.5369    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.5369    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.0369    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.0369    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  ISO  6  12   2  13   2  14   2  15   2  25   2  26   2
M  END
> <PUBCHEM_COMPOUND_CID>
16217602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
197

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgMAhAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGBQACAAACACEYADCAAAAAIMAAAAAAHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-1-propanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2

> <PUBCHEM_IUPAC_INCHIKEY>
TVZRAEYQIKYCPH-KETLRHEYSA-N

> <PUBCHEM_EXACT_MASS>
202.09660255

> <PUBCHEM_MOLECULAR_FORMULA>
C6H16O3SSi

> <PUBCHEM_MOLECULAR_WEIGHT>
202.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[Si](C)(C)CCCS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])(C([2H])([2H])[Si](C)(C)C)C([2H])([2H])S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.09660255

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$