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
3.6570 1.2575 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 0.8902 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7330 0.4794 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 0.4609 1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 0.0795 -0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 -0.3415 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 0.7796 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 0.3573 -0.2893 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.6238 1.6077 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2754 -0.7048 0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.0407 -1.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 -1.5339 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 -0.7939 -1.8778 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
3.0347 1.2452 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6825 1.5585 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 0.8881 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 0.1015 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 1.6833 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.0943 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 -0.7309 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -2.3014 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 -1.9951 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -1.2480 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3353 0.0638 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 -1.4508 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 -1.4059 -2.1233 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