Monomers
Sodium 4-vinylbenzenesulfonate
Identifiers
IUPAC name
sodium;4-ethenylbenzenesulfonate
InchI
InChI=1S/C8H8O3S.Na/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1
InchI Key
XFTALRAZSCGSKN-UHFFFAOYSA-M
SMILES
C=Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
Canonical SMILES
C=CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
Isomeric SMILES
C=CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H7NaO3S
Heavy Atom Count
13
Molecular Weight
206.198
Exact Molecular Weight
206.0014
Valence Electrons
64
Radical Electrons
0
tPSA
57.2
MolLogP
-1.7623
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
20 19 0 0 0 0 0 0 0 0999 V2000
-3.4445 -0.2426 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 0.4752 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1932 0.2814 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -0.6989 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7798 -0.8469 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 -0.0594 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 0.9160 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 1.1085 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 -0.3027 0.1998 S 0 0 0 0 0 6 0 0 0 0 0 0
3.6333 -1.7588 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 -0.0492 1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 0.6134 -0.9591 O 0 0 0 0 0 1 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
-4.5237 -0.0832 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1168 -1.0431 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 1.2582 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -1.3553 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 -1.6359 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 1.5533 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 1.8700 1.4854 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
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
9 11 2 0
9 12 1 0
8 3 1 0
1 14 1 0
1 15 1 0
2 16 1 0
4 17 1 0
5 18 1 0
7 19 1 0
8 20 1 0
M CHG 2 12 -1 13 1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers