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
3.9831 -0.1148 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 -0.4991 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 -0.5097 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -0.9015 1.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -0.1242 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 -0.1525 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 0.8142 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 0.9000 0.6924 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.2537 -0.3911 1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 1.3771 -0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 2.0550 1.8963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 0.2304 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 -1.5567 -0.2197 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
3.5167 0.2062 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0834 -0.1226 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 -0.8193 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5175 0.1928 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5322 0.5625 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 1.8231 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 1.7778 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 1.2579 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -0.4689 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 0.1499 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -1.6647 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 -1.7736 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 -2.2483 -0.6913 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