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
4.2583 0.1013 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 0.5111 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -0.2731 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 -1.3970 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 0.2188 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 -0.5348 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 0.2024 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 1.7257 0.6079 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.1075 1.4291 2.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 2.6882 0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 2.3891 0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 -1.0261 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 -1.7885 -0.8574 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
5.1050 0.6993 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 -0.8760 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 1.4948 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 1.1626 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 0.4305 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 -0.4468 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 2.9612 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 -1.9885 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6210 -1.2565 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -0.2724 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -2.4258 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 -1.4214 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 -2.3072 -0.5537 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