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
    3.9839   -0.2176    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1524    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.0346    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.1324   -0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    0.1105    0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.2985   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.3677   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.0754    0.5831 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4145   -2.2981   -0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -1.3399    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.8420    0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -0.7521   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    1.6432   -1.0993 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
    4.3984   -0.1330    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.3574    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.2365    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.0288    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    1.2253    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    0.4954   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.0558    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -0.3166   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.6320   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -1.0511   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    2.1895   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    1.5161   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    2.3063   -0.3628 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