Monomers

CID 86598585

Identifiers

IUPAC name
None
InchI
InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);
InchI Key
OPRIWFSSXKQMPB-UHFFFAOYSA-N
SMILES
C=CC(=O)NC(CS(=O)(=O)O)(C)C.[Na]
Canonical SMILES
CC(C)(CS(=O)(=O)O)NC(=O)C=C.[Na]
Isomeric SMILES
CC(C)(CS(=O)(=O)O)NC(=O)C=C.[Na]
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H13NNaO4S
Heavy Atom Count
14
Molecular Weight
230.241
Exact Molecular Weight
230.0463
Valence Electrons
77
Radical Electrons
1
tPSA
83.47
MolLogP
-0.4258
H Bond Acceptors
3
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 27 25  0  0  0  0  0  0  0  0999 V2000
    3.5211   -1.2355    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -1.1095    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.2997    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.3170    1.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.1610   -0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.5573   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.0006   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.3883    1.4793 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2803   -0.8667    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.8110    2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.5741    2.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    2.0189   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.7186   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.4145   -1.8351    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.7236    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -1.6214   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.6931   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.9332   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    0.7269   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -2.4552    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    2.5467   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    2.3754   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    2.1120    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    1.0609   -2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.3109   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    1.4218   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
  6 13  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers