67815
  -OEChem-06191306382D

 18 17  0     0  0  0  0  0  0999 V2000
    6.3301    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgMcBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACQQACAAACAAAQBAAAAAAAIIAAAAAAHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JGTNAGYHADQMCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
299.950269

> <PUBCHEM_MOLECULAR_FORMULA>
C4HF9O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
300.099569

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.950269

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$