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
3.9635 0.1857 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -0.4973 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -0.6130 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -1.2789 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 0.0068 -0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 -0.0938 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 0.5156 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 0.3941 0.7490 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.3149 1.0824 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -1.0422 0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 1.0978 2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 -1.5490 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 0.6392 -1.6499 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
5.0603 0.2730 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 0.7189 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 -0.9894 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 0.5786 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 1.6001 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 0.0841 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4268 2.0873 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -2.1653 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 -1.9484 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 -1.5737 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 1.6450 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 0.0218 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 0.8207 -2.3616 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