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
3.0433 0.2728 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 1.2282 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 1.0083 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 1.9522 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -0.2314 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 -0.4266 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 0.4474 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 0.1671 -0.9673 S 0 0 0 0 0 6 0 0 0 0 0 0
-1.1428 0.4607 -2.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 -1.2183 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 1.2339 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -1.8969 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 -0.1167 2.3738 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
2.6538 -0.7353 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8738 0.5327 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 2.2120 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 -1.0404 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2624 0.1968 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 1.5177 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 1.4953 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 -2.2918 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -2.4333 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -2.1546 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 -0.7041 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 0.9642 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 -0.4397 2.4170 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