Mrv0541 04251301042D          

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M  END
> <DATABASE_ID>
T3D3898

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

> <INCHI_KEY>
SYJGKVOENHZYMQ-UHFFFAOYSA-N

> <FORMULA>
C16H14F5N5O5S

> <MOLECULAR_WEIGHT>
483.37

> <EXACT_MASS>
483.063580298

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5957870006659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.688324719333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5484351172797055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0787462799649017

> <JCHEM_POLAR_SURFACE_AREA>
116.94000000000001

> <JCHEM_REFRACTIVITY>
109.1229

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3898

> <NAME>
Penoxsulam

> <CAS>
219714-96-2

> <SYNONYMS>
2-(2,2-Difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide; 2-(2,2-difluoroethyl)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide; Penoxalim

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

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