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
3.7200 1.4331 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 0.8954 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 0.3062 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 0.3083 -1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 -0.2889 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 -0.8829 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 0.0745 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 1.4526 -0.2857 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.1082 0.9354 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6790 2.3069 -1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 2.3513 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 -2.0346 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 -1.5144 0.7898 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
3.8772 1.4694 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 1.8811 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 0.8902 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -0.2644 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 -0.4905 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 0.4419 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 2.7830 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 -2.7235 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 -1.6372 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 -2.5308 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 -0.8742 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5148 -1.8468 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -2.4412 1.1978 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