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
3.7525 1.3271 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9467 0.7494 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 0.2996 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 0.4449 1.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 -0.3296 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5741 -0.7904 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 0.3040 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 1.5798 -0.5086 S 0 0 0 0 0 6 0 0 0 0 0 0
-0.4377 2.2985 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 2.5860 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 0.9279 -1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 -1.8403 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 -1.4978 -1.0298 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
3.4229 1.4697 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 1.6520 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 0.5932 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 -0.4363 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -0.1533 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 0.7018 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6817 1.6443 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -2.6504 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -1.3723 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 -2.2913 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -0.9331 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 -2.4374 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -1.8461 -0.8744 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