Mrv1652306031607472D          

 52 40  0  0  0  0            999 V2000
   -0.2521    3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -3.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -1.1355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -1.9605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -0.4210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.2460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -1.8500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -2.6750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    0.2934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -0.5316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -2.5645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -3.3895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.0079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.1829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -4.4059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -3.2789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -4.1039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.7224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.8974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    3.4533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3626    2.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    2.0243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9517    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5392   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3088    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0559    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.1196   -6.0559    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.2393   -6.0559    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -4.3771    3.4533    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -6.0559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3571   -7.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 11  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 12  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 31  4  2  0  0  0  0
 32  4  1  0  0  0  0
 35 12  1  0  0  0  0
 35 30  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
M  CHG  8  32  -1  39  -1  43  -1  44  -1  45  -1  46  -1  47  -1  48   4
M  CHG  3  49   5  50  -1  51  -1
M  END
> <DATABASE_ID>
CHEM014420

> <DATABASE_NAME>
chemdb

> <SMILES>
O.[OH-].[OH-].[Cl-].[Cl-].[Cl-].[Cl-].[Cr+4].[Cr+5].CC(C)[O-].CC(C)[O-].CCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H8F17NO4S.2C3H7O.4ClH.2Cr.3H2O/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;2*1-3(2)4;;;;;;;;;/h2-3H2,1H3,(H,31,32);2*3H,1-2H3;4*1H;;;3*1H2/q;2*-1;;;;;+4;+5;;;/p-7

> <INCHI_KEY>
WJSRRQJBOYFMNP-UHFFFAOYSA-G

> <FORMULA>
C18H25Cl4Cr2F17NO9S

> <MOLECULAR_WEIGHT>
1000.22

> <EXACT_MASS>
997.854279

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
30.969155955506853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda5-chromium(5+) ion lambda4-chromium(4+) ion 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetate hydrate bis(propan-2-olate) tetrachloride dihydroxide

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
5.137095346333333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2053571737291109

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
83.97800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda5-chromium(5+) ion lambda4-chromium(4+) ion (N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetate hydrate bis(propan-2-olate) tetrachloride dihydroxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chromium(3+) chloride hydroxide {ethyl[(heptadecafluorooctyl)sulfonyl]amino}acetate - 2-methyl-1-propanol hydrate (2:4:1:1:2:2)

> <CAS>
68891-96-3

> <SYNONYMS>
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-{[2,2,4,4-tetrachloro-2,4-dihydroxy-2,4-bis(propan-2-yloxy)-1$l^{3},3,5-trioxa-2,4-dichromacyclohex-1(6)-en-6-yl]methyl}octane-1-sulfonamide

> <TYPES>
PFAS

$$$$