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
4.0188 -0.3982 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 0.7544 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 0.9719 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 2.1108 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 -0.0783 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 0.1319 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0577 -1.1931 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8020 -1.0768 -0.1050 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.3473 -2.4961 -0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 -0.3168 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -0.5016 1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 0.6282 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 1.1136 -1.0624 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
5.0812 -0.5029 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 -1.2769 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 1.6203 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 -1.0534 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 -1.6710 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -1.8573 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 -1.2214 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 0.9766 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3980 1.4285 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0602 -0.2095 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 1.3950 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 2.0699 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 0.6521 -2.0561 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