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
4.0405 -1.0786 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 -1.1180 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 -0.2148 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 0.5776 -1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 -0.2083 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5132 0.6520 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 0.3965 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 -1.1871 0.8049 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.9929 -1.4719 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -2.3127 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -1.2287 1.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 0.7509 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 2.0615 0.2763 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
4.1853 -0.3893 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -1.7611 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 -1.7977 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -0.9021 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 0.6462 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 1.1391 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 -2.1488 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 1.4483 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 1.1654 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 -0.2094 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8790 2.7119 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 2.0468 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 2.4323 -0.5442 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