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
3.0781 1.7904 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 0.5174 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 -0.3332 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -1.5647 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 0.1432 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -0.7386 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -0.0671 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 1.2446 -0.6169 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.5427 1.8168 -0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 0.6727 -1.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 2.4756 -0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 -1.8183 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -1.4546 -1.1919 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
3.9532 2.4213 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.3002 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 0.0653 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 1.1269 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6177 -0.8111 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 0.3369 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 3.1048 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 -1.3308 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 -2.6341 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 -2.2771 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -2.3638 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -1.8316 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5632 -0.7910 -2.0664 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