NP-MRD: Showing NP-Card for 2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate (NP0141337)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:45:14 UTC

Updated at

2022-06-29 22:45:14 UTC

NP-MRD ID

NP0141337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate

Description

160969-03-9 Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 160969-03-9.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.9796   -2.5996   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -1.0719   -0.8593 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4574   -1.2404   -2.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -0.8073    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.1151   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.0773   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.1402   -1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    0.9499   -0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    0.0261   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -1.0929   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.0419   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -1.8401    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -0.7156    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.2477    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    1.3045    1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    2.3335    2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    3.1810    2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    2.3515    3.3266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    4.3134    3.3046 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    3.5416    1.4718 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.3988    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -3.4150   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.9019   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.9041   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.2514   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    2.1319   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    1.1858   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.3406   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -2.9227   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -2.5975    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -0.5950    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    2.2297    3.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    3.1046    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 14  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 16 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       4.001   8.470   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       2.461   8.470   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.541   8.470   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -2.667  -1.540   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -4.207   0.000   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -1.127   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₃F₃O₅S

Average Mass

314.2800 Da

Monoisotopic Mass

314.04358 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)OCCOC1=CC=CC=C1OCC(F)(F)F

InChI Identifier

InChI=1S/C11H13F3O5S/c1-20(15,16)19-7-6-17-9-4-2-3-5-10(9)18-8-11(12,13)14/h2-5H,6-8H2,1H3

InChI Key

HOJMCBMXHWZNKX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Organosulfonic acid ester
Sulfonic acid ester
Methanesulfonate
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ether
Organooxygen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alkyl halide
Alkyl fluoride
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8694705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10519307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate (NP0141337)

MOL for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

3D MOL for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

3D SDF for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

3D-SDF for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

PDB for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

3D PDB for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

SMILES for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

INCHI for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

Structure for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)

3D Structure for NP0141337 (2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate)