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
3.7679 0.0028 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 0.3004 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.1723 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 0.4815 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -0.2845 0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 -0.3864 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 0.9469 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 0.9252 -0.6358 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.8636 0.1398 -1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 0.4272 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 2.5147 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -1.0323 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -1.3856 -0.9220 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
3.1821 -0.3541 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 0.1371 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 0.6579 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -0.5506 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 1.5782 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 1.4284 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 2.9103 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -0.2865 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 -1.7175 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 -1.6312 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -1.9421 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -2.1538 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 -0.8982 -1.8981 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