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
-3.9066 0.2704 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 0.4761 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 0.3740 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 0.5924 1.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.0302 -0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -0.0617 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 -0.4381 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 -0.6374 -0.9561 S 0 0 0 0 0 6 0 0 0 0 0 0
3.0889 -1.7793 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 -1.1516 -2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 0.7001 -0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 1.2969 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 -1.1373 1.0514 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
-4.9637 0.3721 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 0.0029 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 0.7509 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -0.1523 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -1.3855 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 0.3253 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5337 0.9106 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 2.0603 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7815 1.5771 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 1.3610 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -2.1040 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 -1.4198 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 -0.8332 1.8976 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