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
4.1704 0.5189 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.9141 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -0.0270 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 -1.2486 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 0.4049 0.3992 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -0.5297 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 0.1695 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 1.3569 -0.8738 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.6378 1.8467 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 2.5475 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 0.6291 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -1.1798 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -1.5709 1.4059 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
4.9779 1.2207 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 -0.5257 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 1.9556 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2459 1.4140 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 -0.5342 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 0.7330 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 1.2832 -3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 -2.0478 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5645 -1.4337 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 -0.4096 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 -2.1576 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 -1.0588 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -2.2707 1.3298 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