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
3.6965 1.0577 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 0.0711 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 0.3190 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 1.4875 -0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 -0.7244 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -0.6113 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 -0.1064 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 1.4490 -0.7949 S 0 0 0 0 0 6 0 0 0 0 0 0
-0.8672 1.4897 -2.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 2.6281 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 1.6214 -1.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 0.0099 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8677 -2.0683 1.0206 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
4.6171 0.8730 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 2.1009 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -0.9362 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -1.6907 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5547 -0.2968 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 -0.8635 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9173 1.0667 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 -0.2617 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 -0.5157 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 1.0894 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -2.6545 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -2.5435 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 -1.9905 1.8030 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