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
4.4183 0.1668 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 0.0622 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 -0.0272 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 -0.0078 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -0.1392 -0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 -0.2299 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 0.9747 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 0.9367 0.8855 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.9602 -0.1420 1.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 2.2498 1.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 0.8161 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 -0.2316 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -1.5325 0.3412 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
5.4250 0.2300 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 0.1877 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 0.0404 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 -0.1538 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 1.0828 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 1.9096 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 0.0393 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 0.8249 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 -0.7114 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 -0.6932 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -1.6849 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2738 -2.3391 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 -1.6286 1.3923 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