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
3.8496 1.0467 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 1.3091 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 0.7993 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 1.1280 1.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 -0.0377 -0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 -0.5387 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 0.6004 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 0.0764 0.0441 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.3609 -0.7022 -1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1785 -0.7054 1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 1.4910 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 -1.3963 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 -1.4580 1.0541 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
3.5756 0.4295 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 1.4740 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 1.9381 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -0.2680 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 1.3859 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 1.1158 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 2.2485 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -1.8377 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 -2.1889 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -0.7772 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.9621 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6456 -1.7505 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8986 -2.4201 0.7947 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