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
-4.1225 1.1425 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 1.3681 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 0.2807 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -0.9048 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4921 0.5392 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 -0.5297 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -0.0957 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 0.9876 0.9420 S 0 0 0 0 0 6 0 0 0 0 0 0
1.7581 2.2831 0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 0.3901 2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1122 1.3647 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 -1.3604 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -1.4718 -1.1841 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
-4.8333 1.9557 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5171 0.1468 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 2.3795 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 1.5325 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 -1.0259 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 0.3267 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 0.5326 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4482 -2.1316 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0627 -0.7317 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 -1.8642 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 -1.8586 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -2.3606 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 -0.8949 -1.9299 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