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
4.1666 1.1945 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 0.8338 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 0.3758 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 0.3417 -1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 -0.0136 0.8326 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 -0.4687 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 0.6247 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 0.1996 -1.1500 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.4988 -0.9360 -2.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6308 -0.1071 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 1.5462 -2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -0.8323 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -1.7634 -0.4481 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
5.1056 1.5369 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 1.1450 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2873 0.8734 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 0.0437 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 1.4909 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 0.9062 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 2.0524 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 -1.3725 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 -1.5081 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.1018 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 -2.3972 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -1.6093 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 -2.2585 -0.4255 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