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
3.7938 0.6950 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 0.6661 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 0.3066 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 0.2926 1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -0.0213 -0.4748 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 -0.3714 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 0.7493 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.3574 0.4579 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.0006 -0.7534 1.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 0.0731 -0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 1.7226 1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 -0.8608 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 -1.5558 0.6620 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
4.8524 0.9710 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 0.4694 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7739 0.9218 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -0.0243 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1047 1.6401 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 1.0959 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 2.1864 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 -1.5659 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 -1.4238 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 -0.0146 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 -2.2213 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -2.1238 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5106 -1.2107 1.7059 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