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
4.0096 1.2493 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 1.4378 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 0.3197 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -0.8292 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4240 0.4208 0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -0.6523 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 -0.2610 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 0.9879 -0.9827 S 0 0 0 0 0 6 0 0 0 0 0 0
-1.5932 2.2545 -0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 0.4807 -2.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9530 1.3125 -0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1085 -1.1118 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 -1.8494 1.1053 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
4.4418 0.2811 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 2.0424 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 2.3944 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 1.3570 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 0.0798 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 -1.1403 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 1.3890 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 -0.2256 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -1.7677 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -1.6633 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 -2.5527 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 -1.5592 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -2.3944 0.9606 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