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
3.3021 1.3194 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 0.0356 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 -0.6242 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -1.8774 -0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 0.0435 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4686 -0.6209 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 0.2942 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 1.4774 -0.2745 S 0 0 0 0 0 6 0 0 0 0 0 0
-0.8484 2.3095 -0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 0.7175 -1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 2.4546 0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 -1.5033 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 -1.5672 1.5452 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
2.5525 1.9819 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2265 1.8100 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 -0.5582 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 1.0610 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 -0.3467 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 0.8474 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 3.2698 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 -0.9948 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 -1.6811 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 -2.4968 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 -2.4154 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 -0.9898 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -1.9460 1.9821 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