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Dimetil sulfat

Izvor: Wikipedija
Dimetil sulfat
Identifikacija
CAS registarski broj77-78-1 DaY
PubChem[1][2]6497
ChemSpider[3]6252 DaY
KEGG[4]C19177
ChEBI59050
ChEMBL[5]CHEMBL162150 DaY
Jmol-3D slikeSlika 1

COS(=O)(=O)OC

InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3 DaY
Kod: VAYGXNSJCAHWJZ-UHFFFAOYSA-N DaY

InChI=1/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3

Svojstva
Molekulska formulaC2H6O4S
Molarna masa126.13 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose nastandardno stanje (25 °C, 100 kPa) materijala

Infobox references

Dimetil sulfat jeorgansko jedinjenje, koje sadrži 2atomaugljenika i imamolekulsku masu od 126,132Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika4
Broj donora vodonika0
Broj rotacionih veza2
Particioni koeficijent[6] (ALogP)-0,5
Rastvorljivost[7] (logS, log(mol/L))-0,2
Polarna površina[8] (PSA,Å2)61,0

Reference

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  1. ↑Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. ↑Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. ↑Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
  4. ↑Joanne Wixon, Douglas Kell (2000). „Website Review: The Kyoto Encyclopedia of Genes and Genomes — KEGG”. Yeast 17 (1): 48–55. DOI:10.1002/(SICI)1097-0061(200004)17:1<48::AID-YEA2>3.0.CO;2-H. 
  5. ↑Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). „ChEMBL: a large-scale bioactivity database for drug discovery”. Nucleic Acids Res 40 (Database issue): D1100-7. DOI:10.1093/nar/gkr777. PMID 21948594.  edit
  6. ↑Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o. 
  7. ↑Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573. 
  8. ↑Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

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Vanjske veze

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