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
-3.3137 -1.4494 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 -0.6902 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 0.0697 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 0.7912 1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 0.0740 -0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 0.8053 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 0.3644 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 -1.3624 0.7401 S 0 0 0 0 0 6 0 0 0 0 0 0
0.4320 -2.1482 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -1.5645 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -1.8595 2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 0.5846 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 2.3161 -0.2176 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
-2.6740 -1.5704 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -1.9770 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -0.5936 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 -0.5367 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 0.9360 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 0.5848 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -2.4176 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 1.3139 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 -0.4262 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 0.7908 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 2.6320 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 2.5093 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 2.8236 -0.6927 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