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
-4.1525 0.8447 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 0.9296 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 0.0417 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 -0.8548 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 0.1831 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -0.6599 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 -0.3120 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 1.3207 0.7707 S 0 0 0 0 0 6 0 0 0 0 0 0
3.6187 1.4304 1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 2.3767 1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 1.6182 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1948 -2.1125 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -0.6222 -1.2913 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
-4.9226 1.5369 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 0.1084 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 1.6899 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 0.9409 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 -0.4333 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 -1.0168 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 2.3723 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 -2.1458 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 -2.6732 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 -2.6509 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -0.8543 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 0.3546 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -1.4125 -1.8393 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