Mrv1652306031607482D          

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   12.1756   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506   -3.3809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6046   -2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3342   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
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 11  8  1  0  0  0  0
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 48 42  2  0  0  0  0
 48 43  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011702

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(COCCOC(C)COCC(C)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H24F18N2O7S2/c1-9(38-47(40,41)18(34,35)14(24,25)12(20,21)16(28,29)30)6-44-4-5-46-11(3)8-45-7-10(2)39-48(42,43)19(36,37)15(26,27)13(22,23)17(31,32)33/h9-11,38-39H,4-8H2,1-3H3

> <INCHI_KEY>
BDINZLWTVNXLEF-UHFFFAOYSA-N

> <FORMULA>
C19H24F18N2O7S2

> <MOLECULAR_WEIGHT>
798.5

> <EXACT_MASS>
798.073750403

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.19838908795185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,4-nonafluoro-N-[1-(2-{2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)propoxy]ethoxy}propoxy)propan-2-yl]butane-1-sulfonamide

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.489387926333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5174249803759294

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.915365043143781

> <JCHEM_PKA_STRONGEST_BASIC>
-3.681515250287226

> <JCHEM_POLAR_SURFACE_AREA>
120.03000000000002

> <JCHEM_REFRACTIVITY>
121.89590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2,3,3,4,4,4-nonafluoro-N-[1-(2-{2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)propoxy]ethoxy}propoxy)propan-2-yl]butane-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sulfonic acids, C6-8-alkane, perfluoro, compds. with polyethylene-polypropylene glycol bis(2-aminopropyl) ether

> <CAS>
306974-45-8

> <SYNONYMS>
1,1,2,2,3,3,4,4,4-nonafluoro-N-(1-{2-[2-(2-{1,1,2,2,3,3,4,4-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]butanesulfonamido}propoxy)ethoxy]propoxy}propan-2-yl)butane-1-sulfonamide

> <TYPES>
PFAS

$$$$