Mrv0541 02241204352D          

 17 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  3   1   2   2  -1  10  -1
M  END
> <DATABASE_ID>
T3D1473

> <DATABASE_NAME>
t3db

> <SMILES>
[Zn++].[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/2CHF3O3S.Zn/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2

> <INCHI_KEY>
CITILBVTAYEWKR-UHFFFAOYSA-L

> <FORMULA>
C2F6O6S2Zn

> <MOLECULAR_WEIGHT>
363.547

> <EXACT_MASS>
361.83319492

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.451100441863231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion ditrifluoromethanesulfonate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
1.148037056

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4301211369712297

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
15.860199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion ditriflate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1473

> <NAME>
Zinc trifluoromethanesulfonate

> <CAS>
54010-75-2

> <SYNONYMS>
Methanesulfonic acid, trifluoro-, zinc salt; Trifluoromethanesulfonic acid zinc salt; Zinc triflate; Zinc trifluoromethanesulfonic acid; Zinc trifluoromethanesulphonate

> <TYPES>
Organic Compound; Zinc Compound; Organofluoride; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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