Mrv1652306031607472D          

 30 29  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  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  4  1  0  0  0  0
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 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 10  1  0  0  0  0
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 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014248

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CCO)S(=O)(=O)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/C10H8F15NO3S/c1-26(2-3-27)30(28,29)10(24,25)8(19,20)6(15,16)4(11,12)5(13,14)7(17,18)9(21,22)23/h27H,2-3H2,1H3

> <INCHI_KEY>
UIZUTEDYGNRNSW-UHFFFAOYSA-N

> <FORMULA>
C10H8F15NO3S

> <MOLECULAR_WEIGHT>
507.21

> <EXACT_MASS>
506.998536741

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.732911038872807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-N-methylheptane-1-sulfonamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9115593570000002

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.543316972566434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5611531561994427

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
63.932000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-N-methylheptane-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide

> <CAS>
68555-76-0

> <SYNONYMS>
Pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-1-heptanesulfonamide

$$$$