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
4.1697 0.9816 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 0.2647 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 0.2354 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8408 0.9075 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 -0.5335 -0.6127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 -0.5808 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 0.7898 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 0.8512 1.1031 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.5921 -0.0369 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 0.4119 2.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 2.4196 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 -1.5021 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 -1.2035 1.4745 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 1.5675 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 1.0416 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -0.2954 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -1.0718 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 1.0991 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.5608 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 2.5766 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 -2.3507 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 -0.9556 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -1.9196 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -0.5516 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 -2.1146 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 -1.5912 1.9590 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