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
4.0365 -0.8170 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9548 -0.0726 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -0.4863 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 -1.6029 0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.3289 0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 -0.0657 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 0.9051 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 1.1601 -0.7779 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.7971 -0.1548 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 1.7199 -1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 2.2388 -0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -1.3836 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 -0.3714 2.2678 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
4.8671 -0.4905 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -1.7776 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 0.8771 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 1.2349 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 1.8556 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4521 0.4915 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 2.7924 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 -1.5094 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -2.2027 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -1.3226 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 -0.4009 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 -1.3804 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 0.4340 2.7186 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