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74223-56-6

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Basic Information
CAS No.: 74223-56-6
Name: Sulfometuron
Article Data: 4
Molecular Structure:
Molecular Structure of 74223-56-6 (Sulfometuron)
Formula: C14H14N4O5S
Molecular Weight: 350.355
Synonyms: Sulfometuron;2-(3-(4,6-Dimethylpyrimidin-2-yl)ureidosulfonyl)benzoic acid;
Density: 1.506 g/cm3
PSA: 146.73000
LogP: 2.84670
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Specification

The IUPAC name of Sulfometuron is 2-[(4,6-Dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid. With the CAS registry number 74223-56-6, it is also named as Benzoic acid,2-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-. The product's classification codes are agricultural chemical and herbicide. In addition, its molecular formula is C14H14N4O5S and its molecular weight is 350.35. 

The other characteristics of Sulfometuron can be summarized as: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.77; (4)ACD/LogD (pH 7.4): -2.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 9; (10)H bond donors: 3; (11)Freely Rotating Bonds: 2; (12)XLogP3-AA: 1.5; (13)Rotatable Bond Count: 4; (14)Tautomer Count: 13; (15)Exact Mass: 350.06849; (16)MonoIsotopic Mass: 350.06849; (17)Heavy Atom Count: 24; (18)Complexity: 566; (19)Polar Surface Area: 118.15 Å2; (20)Index of Refraction: 1.636; (21)Molar Refractivity: 83.45 cm3; (22)Molar Volume: 232.5 cm3; (23)Polarizability: 33.08×10-24cm3; (24)Surface Tension: 76.1 dyne/cm; (25)Density: 1.506 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Nc1nc(cc(n1)C)C)NS(=O)(=O)c2ccccc2C(=O)O
(2)InChI:InChI=1/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)
(3)InChIKey:FZMKKCQHDROFNI-UHFFFAOYAI
(4)Std. InChI:InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)
(5)Std. InChIKey:FZMKKCQHDROFNI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 2gm/kg (2000mg/kg)   Pesticide Manual. Vol. 9, Pg. 774, 1991.