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Benzenesulfonic Acid, 2-Hydroxy-4-Methyl-, Polymer With Formaldehyde
CAS: 101418-00-2 | C8H10O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101418-00-2
Molecular Formula:
C8H10O5S
Molecular Mass:
218.23 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 2-Hydroxy-4-Methyl-, Polymer With Formaldehyde
Benzenesulfonic acid, 2-hydroxy-4-methyl-, polymer with formaldehyde
Formaldehyde, polymer with 2-hydroxy-4-methylbenzenesulfonic acid
Policresulen
Identifiers:
SMILES:
C=O.Cc1ccc(S(=O)(=O)O)c(O)c1
InChI:
InChI=1S/C7H8O4S.CH2O/c1-5-2-3-7(6(8)4-5)12(9,10)11;1-2/h2-4,8H,1H3,(H,9,10,11);1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.23 g/mol | CAS Common Chemistry |
| 218.02489442 g/mol | RDKit | |
| Canonical SMILES | O=C.O=S(=O)(O)C1=CC=C(C=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O4S.CH2O/c1-5-2-3-7(6(8)4-5)12(9,10)11;1-2/h2-4,8H,1H3,(H,9,10,11);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEJWJJHJBSJZGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2-hydroxy-4-methyl-, polymer with formaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 0.7624199999999999 | RDKit |
| Molar Refractivity | 49.779400000000024 | RDKit |
