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
   -3.9426    0.2911    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -0.6895    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -0.7442    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.7688    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.2712   -0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.2278   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.2009    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1491    0.6224 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4184    1.3828    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.0192    1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -1.2319   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.8968   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.5090   -1.1640 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
   -5.0080    0.3186    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    1.1259    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -1.5037    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    1.0979   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.1183    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.6506    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -2.0430    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -1.2608   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -1.7756   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -0.5851   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.9015   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.2607   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    1.3145   -1.9430 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