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
-3.9426 0.2911 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -0.6895 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 -0.7442 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 -1.7688 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 0.2712 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 0.2278 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 0.2009 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 0.1491 0.6224 S 0 0 0 0 0 6 0 0 0 0 0 0
3.4184 1.3828 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -0.0192 1.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 -1.2319 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -0.8968 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 1.5090 -1.1640 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
-5.0080 0.3186 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 1.1259 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 -1.5037 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 1.0979 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 1.1183 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 -0.6506 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 -2.0430 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 -1.2608 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -1.7756 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 -0.5851 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2501 1.9015 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 2.2607 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 1.3145 -1.9430 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