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
4.5044 0.3129 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 0.7648 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.0653 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -0.9646 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 0.5329 -0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -0.0845 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 0.6964 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 0.0588 -0.5382 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.3286 -1.2738 -1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 1.0174 -1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 0.0251 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 -0.2121 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 -1.5054 -0.6930 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
5.4085 0.8413 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5797 -0.5560 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 1.6612 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 1.4012 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 0.7683 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 1.7571 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 0.9404 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 0.4743 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 0.0835 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 -1.2720 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -1.4557 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 -2.0764 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -2.0007 -0.1065 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