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
3.8920 0.8618 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 0.9719 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 0.5474 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 0.7003 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 -0.0322 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 -0.4523 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 0.7109 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 0.2012 -0.3556 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.9852 -0.7521 -1.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 -0.3174 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 1.5864 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 -1.1443 1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 -1.4808 -0.8781 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
3.4450 0.4434 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 1.1998 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 1.4082 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 -0.1529 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 1.5060 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 1.1276 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 2.3321 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 -1.7592 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -0.4510 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -1.8667 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -2.1847 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -2.0428 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -0.9607 -1.8502 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