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122931-48-0 molecular structure
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1-(4,6-dimethoxypyrimidin-2-yl)-3-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}urea

ChemBase ID: 157100
Molecular Formular: C14H17N5O7S2
Molecular Mass: 431.44408
Monoisotopic Mass: 431.05693991
SMILES and InChIs

SMILES:
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
Canonical SMILES:
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC
InChI:
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
InChIKey:
MEFOUWRMVYJCQC-UHFFFAOYSA-N

Cite this record

CBID:157100 http://www.chembase.cn/molecule-157100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4,6-dimethoxypyrimidin-2-yl)-3-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}urea
IUPAC Traditional name
rimsulfuron
Synonyms
1-(4,6-Dimethoxy-2-pyrimidinyl)-3-[3-(ethylsulfonyl)-2-pyridylsulfonyl]urea
Rimsulfuron
N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide
Cato
DPX-E 9636
Matrix
Rimsulfuron
Tarot
Titus
Rimsulfuron
1-(4,6-二甲氧基-2-嘧啶基)-3-[3-(乙磺酰基)-2-吡啶磺酰基]脲
砜嘧磺隆
CAS Number
122931-48-0
MDL Number
MFCD01632305
Beilstein Number
7501778
PubChem SID
24869783
162251237
PubChem CID
91779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.948211  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.3191584 
LogD (pH = 7.4) -0.100709476  Log P 0.8305229 
Molar Refractivity 99.9031 cm3 Polarizability 38.760216 Å3
Polar Surface Area 166.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>200 °C expand Show data source
>392 °F expand Show data source
RTECS
UT7900000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H17N5O7S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 31658 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - R423500 external link
Rimsulfuron is used as a pesticide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pennington, D., et al.: Environ. Sci. Technol., 39, 1119 (2005)
  • • Wang, S., et al.: Food Control., 18, 731 (2005)
  • • Wolters, A., et al.: Sci. Total Environ., 405, 269 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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