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
-3.5000 -0.0179 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 0.1068 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2294 0.0586 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 -0.1297 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 -0.1738 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 -0.0296 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 0.1591 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 0.2023 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -0.0913 0.0656 S 0 0 0 0 0 6 0 0 0 0 0 0
3.7408 -0.9733 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 -0.7057 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 1.4241 0.3409 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
-4.5610 0.0288 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 -0.1701 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 0.2601 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 -0.2501 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3204 -0.3240 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 0.2717 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 0.3539 -2.3308 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