NP-MRD: Showing NP-Card for Sodium 3-(trimethylsilyl)-1-propanesulfonate (NP0002316)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-11-13 22:39:49 UTC

Updated at

2021-08-12 19:50:50 UTC

NP-MRD ID

NP0002316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium 3-(trimethylsilyl)-1-propanesulfonate

Provided By

BMRB

Description

Based on a literature review very few articles have been published on sodium 3-(trimethylsilyl)propane-1-sulfonate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 27 25  0  0  0  0  0  0  0  0999 V2000
   -1.7474    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -0.0148    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.7671   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.0542    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2525    1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -0.0641    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    3.9852    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.2574    1.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    1.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    2.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -1.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -3.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -0.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    0.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    1.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    1.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  6
  1 13  1  1
  1 14  1  0
  1 15  1  0
  3 16  1  1
  3 17  1  0
  3 18  1  0
  4 19  1  6
  4 20  1  0
  4 21  1  0
  5 22  1  6
  5 23  1  0
  6 24  1  6
  6 25  1  0
  7 26  1  6
  7 27  1  0
M  CHG  2  11  -1  12   1
M  END
> <DATABASE_ID>
NP0002316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].C[Si](C)(C)CCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1

> <INCHI_KEY>
HWEXKRHYVOGVDA-UHFFFAOYSA-M

> <FORMULA>
C6H15NaO3SSi

> <MOLECULAR_WEIGHT>
218.32

> <EXACT_MASS>
218.04088633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.332207965592463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3-(trimethylsilyl)propane-1-sulfonate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.9566999999999999

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7769011182617858

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
40.67560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-(trimethylsilyl)propane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-20         0                                  
HETATM    1  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.366  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       3.080   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
HETATM   11 Si   UNK     0       7.700  -2.667   0.000  0.00  0.00          Si+0
HETATM   12 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    5    7    8    9                                             
CONECT   11    1    2    3    6                                             
MASTER        0    0    0    0    0    0    0    0   12    0   20    0
END

COMPND    NP0002316
HETATM    1  C1  UNL     1      -1.133   1.821   0.266  1.00  0.00           C  
HETATM    2 SI1  UNL     1      -1.539   0.050  -0.093  1.00  0.00          SI  
HETATM    3  C2  UNL     1      -2.822  -0.520   1.150  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.204  -0.181  -1.796  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.033  -1.052   0.130  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.172  -0.153   0.064  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.467  -0.887   0.226  1.00  0.00           C  
HETATM    8  S1  UNL     1       3.777   0.341   0.120  1.00  0.00           S  
HETATM    9  O1  UNL     1       5.091  -0.359   0.297  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.702   1.053  -1.202  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.601   1.489   1.330  1.00  0.00           O1-
HETATM   12 NA1  UNL     1       0.000   0.000   0.000  1.00  0.00          NA1+
HETATM   13  H1  UNL     1      -0.284   2.199  -0.340  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.820   1.913   1.325  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.020   2.426   0.079  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.775  -1.637   1.143  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.522  -0.143   2.149  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.812  -0.153   0.842  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.318  -0.047  -1.796  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.964  -1.190  -2.172  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.804   0.568  -2.533  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.017  -1.833  -0.671  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.078  -1.612   1.088  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.024   0.643   0.828  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.181   0.301  -0.959  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.579  -1.572  -0.631  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.550  -1.465   1.156  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    5
CONECT    3   16   17   18
CONECT    4   19   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   10   10
CONECT    8   11
END

View in JSmol

Synonyms

Value	Source
Sodium 3-(trimethylsilyl)propane-1-sulfonic acid	Generator
Sodium 3-(trimethylsilyl)propane-1-sulphonate	Generator
Sodium 3-(trimethylsilyl)propane-1-sulphonic acid	Generator

Chemical Formula

C₆H₁₅NaO₃SSi

Average Mass

218.3200 Da

Monoisotopic Mass

218.04089 Da

IUPAC Name

sodium 3-(trimethylsilyl)propane-1-sulfonate

Traditional Name

sodium 3-(trimethylsilyl)propane-1-sulfonate

CAS Registry Number

Not Available

SMILES

[Na+].C[Si](C)(C)CCCS([O-])(=O)=O

InChI Identifier

InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1

InChI Key

HWEXKRHYVOGVDA-UHFFFAOYSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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
logP	1.46	ALOGPS
logP	0.96	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.68 m³·mol⁻¹	ChemAxon
Polarizability	19.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

67436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sodium 3-(trimethylsilyl)-1-propanesulfonate (NP0002316)

MOL for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

3D MOL for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

3D SDF for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

3D-SDF for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

PDB for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

3D PDB for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

SMILES for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

INCHI for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

Structure for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)

3D Structure for NP0002316 (Sodium 3-(trimethylsilyl)-1-propanesulfonate)