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
4.2162 0.7614 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 0.2814 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 0.1429 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7149 0.5016 1.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 -0.3690 -0.8193 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 -0.5071 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 0.8085 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 0.7617 0.7048 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.6789 0.2494 -0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 -0.0205 1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 2.3440 1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3513 -1.2790 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 -1.3825 0.9416 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
4.0758 1.0793 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2198 0.8651 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -0.0132 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.6599 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 1.2690 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 1.4807 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 2.8915 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -0.6665 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -2.1947 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -1.5936 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3604 -2.1727 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -0.7661 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 -1.8120 1.1096 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