Tetrafloretol C

Identifikacija

Jmol-3D slike

Slika 1

SMILES

Oc1cc(O)c(Oc2cc(O)c(Oc3cc(O)c(Oc4cc(O)cc(O)c4)c(O)c3)c(O)c2)c(O)c1

InChI
InChI=1S/C24H18O12/c25-10-1-11(26)3-13(2-10)34-23-18(30)8-15(9-19(23)31)36-24-20(32)6-14(7-21(24)33)35-22-16(28)4-12(27)5-17(22)29/h1-9,25-33H^Y Kod: YOFARVUPGKULPN-UHFFFAOYSA-N^Y

Svojstva

Molekulska formula

C₂₄H₁₈O₁₂

Molarna masa

498.39 g mol⁻¹

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

Infobox references

Tetrafloretol C je organsko jedinjenje, koje sadrži 24 atoma ugljenika i ima molekulsku masu od 498,393 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	9
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	4,3
Rastvorljivost^[2] (logS, log(mol/L))	-1,7
Polarna površina^[3] (PSA, Å²)	209,8

↑ 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.
↑ 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.
↑ 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.

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Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.