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
-4.0561 0.9392 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 1.2519 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 0.2341 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0959 -0.9505 0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 0.5129 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -0.5150 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 0.0246 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 1.2773 0.1208 S 0 0 0 0 0 6 0 0 0 0 0 0
3.8043 1.6336 -0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 2.5375 0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 0.7093 1.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 -1.6193 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 -1.2182 1.0244 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
-4.2698 -0.0683 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8050 1.6908 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 2.2735 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 1.4755 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -0.8097 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 0.4258 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 0.2043 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 -2.1125 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 -1.2363 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 -2.4274 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -0.4983 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 -1.7216 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -2.0131 1.1503 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