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
3.7074 0.7153 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 0.3272 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 0.0485 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 -0.3217 1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 0.1738 -0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 -0.1338 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 0.0723 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9756 -0.2878 -0.1135 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.3071 0.6035 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 -1.7109 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -0.0266 -1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 -1.5723 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 0.8036 1.2585 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
4.7051 0.9040 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 0.8435 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 0.2102 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 0.4774 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 -0.6282 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 1.1165 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 0.9695 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -2.1621 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 -1.6774 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7936 -2.0094 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 0.2995 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 1.3497 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 1.6156 1.0060 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