1H,1H-Perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxaheneicosan-1-ol|2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,...

General Information

Structure

Molecular Formula

C₂₁H₃F₄₁O₇

Molecular Mass

1146.1788512

Exact Mass

1145.92240946

Charge

InChI

InChI=1S/C21H3F41O7/c22-2(1-63,9(30,31)32)64-17(53,54)4(25,11(36,37)38)66-19(57,58)6(27,13(42,43)44)68-21(61,62)8(29,15(48,49)50)69-20(59,60)7(28,14(45,46)47)67-18(55,56)5(26,12(39,40)41)65-16(51,52)3(23,24)10(33,34)35/h63H,1H2

InChIKey

SAETUWCYSIJUEM-UHFFFAOYSA-N

Canonic Smiles

OCC(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)(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)(F)F)F)(F)F)F

Isomeric Smiles

O(C(C(OC(C(F)(F)F)(F)CO)(F)F)(C(F)(F)F)F)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)(F)F

Calculated Properties

JChem

Acid pKa

12.906801

H Acceptors

H Donor

LogD (pH = 5.5)

15.457202

LogD (pH = 7.4)

15.4572

Log P

15.457202

Molar Refractivity

119.2712

Polarizability

46.407097

Polar Surface Area

75.61

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-ol

Synonyms

1H,1H-Perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxaheneicosan-1-ol

IUPAC Traditional name

2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-ol

Names and Identifiers

Registration numbers

PubChem SID

162105302

PubChem CID

15219598

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties