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
3.4005 2.1338 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 1.3886 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5449 0.6016 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 0.6523 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -0.2020 0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 -0.9909 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -0.1726 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 1.0388 0.5601 S 0 0 0 0 0 6 0 0 0 0 0 0
-1.0991 1.9965 1.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 0.3585 1.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 1.8673 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9283 -1.7724 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 -2.0276 -0.9511 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
3.2352 2.2260 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 2.6992 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 1.3367 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -0.2000 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -0.8481 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 0.3161 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 2.4405 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 -2.8366 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -1.7970 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5771 -1.3570 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 -2.4790 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -2.7936 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -1.5790 -1.9497 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