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
4.1299 0.3872 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -0.0749 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -0.0556 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 0.3997 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 -0.5703 -0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -0.6193 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 0.6340 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 1.8030 -0.8353 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.4746 1.2762 -1.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 2.2132 -1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 3.1389 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 -1.5046 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -1.3607 -0.8892 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
4.0723 0.7920 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 0.3646 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -0.4839 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 -0.9411 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 0.3809 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 1.1791 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8606 2.8952 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -0.9160 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 -2.4693 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -1.6821 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4846 -0.8916 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 -1.5195 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -2.3751 -1.0009 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