Np mrd loader

Showing NP-Card for Nafion macromolecule (NP0338382)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 15:10:15 UTC
Updated at2024-09-11 15:10:15 UTC
NP-MRD IDNP0338382
Secondary Accession NumbersNone
Natural Product Identification
Common NameNafion macromolecule
Description Based on a literature review very few articles have been published on Nafion macromolecule.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338382 (Nafion macromolecule)


  Mrv2104 05262317422D          

 32 30  0  0  0  0            999 V2000
    1.4777   -1.0002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    0.4287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    0.8412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    1.2537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    1.5557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.4287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.0498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.0002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.6982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    0.9518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
Download

3D MOL for NP0338382 (Nafion macromolecule)

Download
3D SDF for NP0338382 (Nafion macromolecule)

  Mrv2104 05262317422D          

 32 30  0  0  0  0            999 V2000
    1.4777   -1.0002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    0.4287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    0.8412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    1.2537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    1.5557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.4287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.0498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.0002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.6982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    0.9518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.9518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
FC(F)=C(F)F.OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F

> <INCHI_IDENTIFIER>
InChI=1/C7HF13O5S.C2F4/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23;3-1(4)2(5)6/h(H,21,22,23);

> <INCHI_KEY>
FOYUGSIADQEOEK-UHFFFAOYNA-N

> <FORMULA>
C9HF17O5S

> <MOLECULAR_WEIGHT>
544.13

> <EXACT_MASS>
543.927323077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.140918049220595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2-tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(1,2,2-trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonic acid; tetrafluoroethene

> <JCHEM_LOGP>
2.3352973740659544

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.316680721734191

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871193303577011

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
70.98169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
nafion

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338382 (Nafion macromolecule)
Download
PDB for NP0338382 (Nafion macromolecule)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  F   UNK     0       2.758  -1.867   0.000  0.00  0.00           F+0
HETATM    2  C   UNK     0       3.528  -0.533   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       4.298   0.800   0.000  0.00  0.00           F+0
HETATM    4  C   UNK     0       2.195   0.237   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0       2.965   1.570   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       1.425  -1.097   0.000  0.00  0.00           F+0
HETATM    7  O   UNK     0       0.861   1.007   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.473   0.237   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       0.297  -1.097   0.000  0.00  0.00           F+0
HETATM   10  C   UNK     0      -1.243   1.570   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       0.091   2.340   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -2.013   2.904   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -2.576   0.800   0.000  0.00  0.00           F+0
HETATM   14  C   UNK     0      -1.806  -0.533   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -3.213   0.093   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -1.036  -1.867   0.000  0.00  0.00           F+0
HETATM   17  O   UNK     0      -3.140  -1.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.474  -0.533   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      -5.807  -1.303   0.000  0.00  0.00           F+0
HETATM   20  C   UNK     0      -4.474   1.007   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      -3.140   1.777   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -5.807   1.777   0.000  0.00  0.00           F+0
HETATM   23  S   UNK     0       4.862  -1.303   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       6.196  -2.073   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.092  -2.637   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.632   0.030   0.000  0.00  0.00           O+0
HETATM   27  F   UNK     0      13.016  -1.334   0.000  0.00  0.00           F+0
HETATM   28  C   UNK     0      12.246   0.000   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0      13.016   1.334   0.000  0.00  0.00           F+0
HETATM   30  C   UNK     0      10.706   0.000   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0       9.936   1.334   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       9.936  -1.334   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28                                                            
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   60    0
END

Download
3D PDB for NP0338382 (Nafion macromolecule)
Download
SMILES for NP0338382 (Nafion macromolecule)
FC(F)=C(F)F.OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
Download
INCHI for NP0338382 (Nafion macromolecule)
InChI=1/C7HF13O5S.C2F4/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23;3-1(4)2(5)6/h(H,21,22,23);
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC9HF17O5S
Average Mass544.1300 Da
Monoisotopic Mass543.92732 Da
IUPAC Name1,1,2,2-tetrafluoro-2-({1,1,1,2,3,3-hexafluoro-3-[(1,2,2-trifluoroethenyl)oxy]propan-2-yl}oxy)ethane-1-sulfonic acid; tetrafluoroethene
Traditional Namenafion
CAS Registry NumberNot Available
SMILES
FC(F)=C(F)F.OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChI Identifier
InChI=1/C7HF13O5S.C2F4/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23;3-1(4)2(5)6/h(H,21,22,23);
InChI KeyFOYUGSIADQEOEK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.34ChemAxon
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity70.98 m³·mol⁻¹ChemAxon
Polarizability21.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References