Mrv0541 04251301032D          

 28 28  0  0  0  0            999 V2000
   -1.6406    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.2292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    0.6417    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5028    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    0.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.2458    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
M  CHG  2   9  -1  28   1
M  END
> <DATABASE_ID>
T3D3865

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC(=O)C1=C(C=C(I)C=C1)S(=O)(=O)[N-]C(=O)NC1=NC(OC)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1

> <INCHI_KEY>
JUJFQMPKBJPSFZ-UHFFFAOYSA-M

> <FORMULA>
C14H13IN5NaO6S

> <MOLECULAR_WEIGHT>
529.242

> <EXACT_MASS>
528.952891958

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91305228346003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [5-iodo-2-(methoxycarbonyl)benzenesulfonyl][(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.9993096939999995

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.070190459388122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.451501173276538

> <JCHEM_PKA_STRONGEST_BASIC>
0.30063455626301494

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000002

> <JCHEM_REFRACTIVITY>
104.94460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [5-iodo-2-(methoxycarbonyl)benzenesulfonyl][(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3865

> <NAME>
Iodosulfuron-methyl-sodium

> <CAS>
144550-36-7

> <SYNONYMS>
Iodosulfuron-methyl sodium salt

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$