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
3.9839 -0.2176 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 -0.1524 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 0.0346 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 0.1324 -0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 0.1105 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 0.2985 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 0.3677 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -1.0754 0.5831 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.4145 -2.2981 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 -1.3399 1.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -0.8420 0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -0.7521 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 1.6432 -1.0993 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
4.3984 -0.1330 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6393 -0.3574 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2863 -0.2365 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 0.0288 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 1.2253 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 0.4954 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 0.0558 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -0.3166 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 -1.6320 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 -1.0511 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 2.1895 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5864 1.5161 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 2.3063 -0.3628 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