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
4.4103 0.3684 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 0.1337 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 0.0214 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 0.1540 1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -0.2289 -0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -0.3449 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 0.9266 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 0.9147 1.2438 S 0 0 0 0 0 6 0 0 0 0 0 0
-2.7809 2.2692 1.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -0.1005 2.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6631 0.6315 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 -1.5645 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 -0.5687 -1.2744 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
4.3349 0.4889 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 0.4573 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 0.0248 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -0.3355 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 1.7173 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 1.2769 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 1.4976 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7024 -1.8280 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -2.4189 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -1.4350 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -1.0699 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 -1.3432 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 0.3559 -1.8165 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