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
3.7126 0.7936 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 -0.0470 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 0.1545 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 1.1043 0.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 -0.7285 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4822 -0.5714 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 0.7511 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 0.9522 -0.8430 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.0583 -0.0740 -1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 0.9459 -1.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 2.4573 -0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -0.6542 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -1.7432 0.7013 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
3.8142 1.6420 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 0.6517 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 -0.8571 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -1.5170 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9921 0.8199 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 1.6114 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 2.5007 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 -1.4079 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 0.3657 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 -0.9671 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -2.6432 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 -1.6521 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 -1.8876 -0.3270 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