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
3.4027 1.0082 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 -0.0606 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -0.5524 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 -1.5827 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 0.0327 -0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -0.5260 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -0.5652 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 1.0303 1.0558 S 0 0 0 0 0 6 0 0 0 0 0 0
-0.7695 1.6743 1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 0.8573 2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 1.9682 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 0.2850 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 -1.9483 -1.1344 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
2.9738 1.5578 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 1.3756 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 -0.5701 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 0.8698 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 -0.9568 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -1.3022 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9069 2.7875 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 1.3421 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -0.1247 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 0.3120 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 -2.6910 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -2.0849 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1010 -2.1359 -1.8080 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