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
3.9767 1.1332 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 0.7348 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 0.4123 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 0.5012 1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 -0.0156 -0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 -0.3507 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 0.8678 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 0.5722 -0.0549 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.4342 0.2128 -1.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 1.8364 0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 -0.6232 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 -0.8333 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 -1.5314 0.3106 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
5.0164 1.3718 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 1.2308 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 0.6478 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 -0.0994 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 1.6378 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 1.2675 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 -0.5497 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 -1.5886 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 0.0320 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 -1.3636 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 -1.9890 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 -1.2430 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 -2.2710 0.1056 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