Mrv1652306031607462D          

 23 22  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.9684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.3184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.9684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    1.3184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  4  0  0  0
 18  8  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044136

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(CS(O)(=O)=O)N=C(O)CCSCCC(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H18F5NO4S2/c1-9(2,7-23(19,20)21)17-8(18)3-5-22-6-4-10(12,13)11(14,15)16/h3-7H2,1-2H3,(H,17,18)(H,19,20,21)

> <INCHI_KEY>
NFSFEPNLUWBEDN-UHFFFAOYSA-N

> <FORMULA>
C11H18F5NO4S2

> <MOLECULAR_WEIGHT>
387.38

> <EXACT_MASS>
387.059741227

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08193959760127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methyl-1-sulfopropan-2-yl)-3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanimidic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.2076413875021377

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.704882020320982

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2237867946452212

> <JCHEM_PKA_STRONGEST_BASIC>
2.494592730831955

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
75.32789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methyl-1-sulfopropan-2-yl)-3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
sodium 2-methyl-2-{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanamido}propane-1-sulfonate

> <TYPES>
PFAS

$$$$