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
4.3454 -0.2181 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 -0.4056 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 -0.2026 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8653 0.1644 -1.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 -0.4020 0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 -0.2125 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 1.1938 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 1.5549 -0.7846 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.3830 3.0097 -1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 1.3751 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 0.6648 -2.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6793 -1.1573 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 -0.6994 1.2811 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
4.2274 0.0918 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3407 -0.3537 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 -0.7134 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 -0.7021 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 1.4521 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 1.9109 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 0.3421 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 -2.0669 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 -0.6835 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7652 -1.3341 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 -1.5941 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 0.0631 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 -1.0774 0.7611 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