Mrv1652306031607462D          

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M  END
> <DATABASE_ID>
CHEM044134

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=C(C(O)=NC2=CC(OS(=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)=CC=C2)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H6Cl4F17NO6S/c23-9-7(8(14(46)47)10(24)12(26)11(9)25)13(45)44-5-2-1-3-6(4-5)50-51(48,49)22(42,43)20(37,38)18(33,34)16(29,30)15(27,28)17(31,32)19(35,36)21(39,40)41/h1-4H,(H,44,45)(H,46,47)

> <INCHI_KEY>
MHLSLBDGGOWEJB-UHFFFAOYSA-N

> <FORMULA>
C22H6Cl4F17NO6S

> <MOLECULAR_WEIGHT>
877.12

> <EXACT_MASS>
874.8398477

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
55.554224080960125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoic acid

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
11.358850159666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0368258157862953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5173862006269991

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0548252904205806

> <JCHEM_POLAR_SURFACE_AREA>
113.26

> <JCHEM_REFRACTIVITY>
138.00280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrachloro-6-({3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonyl)oxy]phenyl}-C-hydroxycarbonimidoyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]carbamoyl]benzoic acid

> <TYPES>
PFAS

$$$$