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
3.5821 0.1730 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 1.0472 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5399 0.8530 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 1.7000 1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 -0.3144 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -0.5268 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 0.4825 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 0.5915 -1.7228 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.0726 -0.7254 -2.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 0.9590 -2.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7875 1.7289 -2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -1.9437 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -0.4070 2.0474 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
3.1698 -0.7665 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 0.3645 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3999 1.9641 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -1.0481 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 0.1202 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3981 1.4317 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 2.4583 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -2.2214 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2465 -2.6014 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -2.1992 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 0.6440 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 -0.7002 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -1.0639 2.4522 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