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
3.5957 -0.5842 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 -1.2235 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 -0.4159 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 0.8213 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -1.0236 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 -0.4068 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 0.3474 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 1.7186 1.0815 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.6138 2.3677 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 1.4703 2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 2.9404 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 0.4319 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 -1.5432 -1.3369 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
3.6732 0.4944 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 -1.0867 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 -2.2889 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4195 -2.0923 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 -0.3632 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 0.6613 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 3.4146 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 0.5781 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -0.1972 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 1.3908 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -1.8342 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -2.4137 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 -1.1634 -1.5704 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