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
3.2451 1.6390 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 0.3755 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 -0.4197 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 -1.6115 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 0.1041 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 -0.7100 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 0.0338 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 1.4148 -0.3449 S 0 0 0 0 0 6 0 0 0 0 0 0
-0.9847 2.3838 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 0.9185 -1.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 2.1145 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -1.8324 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 -1.2701 -1.2551 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
4.1644 2.1755 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 2.1782 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1239 -0.0696 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 1.0865 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 0.3122 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 -0.7318 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 2.2781 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -2.5695 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1113 -1.3459 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2013 -2.2763 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -2.2024 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 -0.4821 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8881 -1.4931 -1.2197 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