CAS 133609-46-8|methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate|Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetra-ox...

General Information

Structure

Molecular Formula

C₁₆H₃F₂₉O₆

Molecular Mass

842.1451128

Exact Mass

841.9466562

Charge

InChI

InChI=1S/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3

InChIKey

XCSZRHBSQLYKOK-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F

Isomeric Smiles

O=C(C(OC(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

11.302213

LogD (pH = 7.4)

11.302213

Log P

11.302213

Molar Refractivity

90.3522

Polarizability

35.184566

Polar Surface Area

63.22

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate

IUPAC name

methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate

Synonyms

Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetra-oxapentadecanoic acid, methyl esterMethyl perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoate 97%HFPO pentamer, methyl ester

Names and Identifiers

Registration numbers

CAS Number

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PubChem SID

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Properties