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
4.1502 1.0127 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 0.4095 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 0.2715 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 0.7484 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -0.3851 -0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 -0.5591 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 0.7677 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 0.7171 0.0866 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.4947 0.0331 -1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 0.0085 1.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 2.2828 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 -1.4075 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 -1.3648 0.9227 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
3.7884 1.4070 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1978 1.1223 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 0.0127 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -0.7467 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 1.3355 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 1.3278 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 2.6177 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 -2.1822 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 -0.7917 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 -1.9652 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9460 -0.6575 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -2.1314 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 -1.8833 1.2559 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