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
3.5211 -1.2355 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 -1.1095 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -0.2997 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 0.3170 1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -0.1610 -0.7448 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 0.5573 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 -0.0006 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -0.3883 1.4793 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.2803 -0.8667 1.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 0.8110 2.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -1.5741 2.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 2.0189 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.7186 -2.3390 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
4.4145 -1.8351 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 -0.7236 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 -1.6214 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -0.6931 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 -0.9332 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 0.7269 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 -2.4552 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 2.5467 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 2.3754 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4539 2.1120 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0725 1.0609 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 -0.3109 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 1.4218 -2.4792 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