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
3.9235 -0.5051 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 0.4471 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 0.5069 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 1.4635 0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 -0.4756 -0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -0.4192 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 0.8392 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 0.9585 -0.0816 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.0555 0.9813 1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 -0.1691 -0.7807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 2.3990 -0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0579 -1.5832 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6309 1.5724 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
3.4065 -1.3349 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9933 -0.4791 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 1.2333 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 -1.2541 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 0.8840 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 1.7618 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0023 3.1825 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -1.2934 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -2.4224 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 -1.8767 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 0.2010 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 -1.5278 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 -0.8867 1.7454 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