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
3.2638 0.8814 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 1.3982 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 0.8803 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.4583 1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -0.2279 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -0.7305 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 0.2276 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 0.8092 -0.7766 S 0 0 0 0 0 6 0 0 0 0 0 0
-1.0566 1.5031 -1.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6482 -0.3203 -1.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 1.8802 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 -1.9897 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 -1.1098 2.0411 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
4.1218 1.2505 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7651 0.0174 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 2.2627 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 -0.7348 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -0.3526 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 1.0610 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 2.4103 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 -2.1845 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 -2.8632 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 -1.9080 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 -0.7080 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 -0.7058 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -2.2053 2.1043 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