Mrv0541 08291400302D          

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M  END
> <DATABASE_ID>
CHEM002963

> <DATABASE_NAME>
chemdb

> <SMILES>
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/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/h2-3H2,1H3,(H,31,32)

> <INCHI_KEY>
CKRXVVGETMYFIO-UHFFFAOYSA-N

> <FORMULA>
C12H8F17NO4S

> <MOLECULAR_WEIGHT>
585.234

> <EXACT_MASS>
584.990257924

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06997574545096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-ethylheptadecafluorooctanesulfonamido)acetic acid

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.137095346333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2053571737291109

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
73.14090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(N-ethylheptadecafluorooctanesulfonamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4003

> <NAME>
2-(N-Ethyl-perfluorooctane sulfanamido) acetic acid

> <CAS>
2991-50-6

> <SYNONYMS>
2-[Ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid; Glycine, N-ethyl-N-((heptadecafluorooctyl)sulfonyl)-

> <TYPES>
Organic Compound; Organofluoride; Amide; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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