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
3.8573 0.1744 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -0.4464 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 -0.0853 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 0.8517 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -0.7972 0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 -0.5045 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 0.8944 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7187 1.1963 1.0726 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.8950 0.2968 1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 1.0064 2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2290 2.8019 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -1.4423 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0167 -0.6001 -2.1471 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
4.5820 -0.1203 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 1.0023 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -1.2605 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 -1.5859 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 1.6540 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 1.0434 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 2.8368 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 -1.7123 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6034 -0.9463 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 -2.3812 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 0.4075 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -0.9554 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 -1.3284 -2.1850 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