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
-4.0037 -0.3738 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 -0.2536 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 -0.1035 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 0.0078 -1.9756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 -0.0722 0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 0.0840 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 0.0892 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 0.2824 0.9101 S 0 0 0 0 0 6 0 0 0 0 0 0
3.1110 1.6257 0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 0.2375 2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 -0.9462 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 1.4165 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -1.0885 -0.8023 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
-3.4137 -0.3635 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -0.4862 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.2685 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -0.1597 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 0.9741 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -0.8436 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -0.6937 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 1.4047 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 1.8090 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 2.1905 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 -0.7864 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.5968 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -1.8815 -0.1004 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