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Molecule
Benzenesulfonic Acid, 2-Hydroxy-4-Methyl-, Polymer With Formaldehyde
CAS: 101418-00-2 · C8H10O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101418-00-2
- Molecular Formula
- C8H10O5S
- Molecular Mass
- 218.23 g/mol
Identifiers
CAS Registry Number
101418-00-2
SMILES
C=O.Cc1ccc(S(=O)(=O)O)c(O)c1
InChI Key
VEJWJJHJBSJZGF-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenesulfonic Acid, 2-Hydroxy-4-Methyl-, Polymer With Formaldehyde Synonym
- Benzenesulfonic acid, 2-hydroxy-4-methyl-, polymer with formaldehyde Synonym
- Formaldehyde, polymer with 2-hydroxy-4-methylbenzenesulfonic acid Synonym
- Policresulen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.23 g/mol | CAS Common Chemistry |
| 218.223 g/mol | chempirical lib | |
| 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 |
| 0.7624 | RDKit | |
| Molar Refractivity | 49.779400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 218.02489442 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 218.23 g/mol. Edit any field — others recompute live.
