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
3.5178 0.9725 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 1.2694 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 0.6975 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 1.0350 -1.9055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -0.2571 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 -0.8057 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 0.2371 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 1.1372 0.9849 S 0 0 0 0 0 6 0 0 0 0 0 0
-0.5161 1.8633 1.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1999 0.2050 2.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 2.2735 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -1.7814 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -1.5773 -1.6984 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
4.4747 1.4178 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 0.2657 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 1.9866 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3253 -0.5542 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 0.9101 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -0.3166 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 2.1718 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 -2.7757 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 -1.3534 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -1.8466 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 -2.4038 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 -1.9098 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -0.8609 -2.5045 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