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
4.1559 -0.9727 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 -0.2755 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -0.4418 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 -1.2956 1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 0.3238 -0.5481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 0.1821 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 0.5108 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 0.3585 1.0363 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.3845 1.3103 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0225 0.6984 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -1.1800 0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 0.9554 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 -1.2930 -0.7311 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
5.2273 -0.8509 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 -1.6947 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7349 0.4369 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 1.0125 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 -0.1166 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 1.5621 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -1.1381 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 0.6904 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 0.6368 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 2.0489 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0650 -1.6585 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 -1.3311 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 -1.8400 0.2106 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