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Molecule
Bisphenol S
CAS: 80-09-1 · C12H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-09-1
- Molecular Formula
- C12H10O4S
- Molecular Mass
- 250.27 g/mol
Identifiers
CAS Registry Number
80-09-1
SMILES
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
InChI Key
VPWNQTHUCYMVMZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
Names and Synonyms
- Bisphenol S Common Name
- Phenol, 4,4′-sulfonylbis- Synonym
- Phenol, 4,4′-sulfonyldi- Synonym
- 4,4′-Sulfonylbis[phenol] Synonym
- 4,4′-Sulfonyldiphenol Synonym
- 4,4′-Dihydroxydiphenyl sulfone Synonym
- Bisphenol S Synonym
- Bis(4-hydroxyphenyl) sulfone Synonym
- Bis(p-hydroxyphenyl) sulfone Synonym
- 1,1′-Sulfonylbis[4-hydroxybenzene] Synonym
- p,p′-Dihydroxydiphenyl sulfone Synonym
- Diphone C Synonym
- 4,4′-Bisphenol S Synonym
- 4-Hydroxyphenyl sulfone Synonym
- BPS 1 Synonym
- BPS-N Synonym
- BS 3 (phenol) Synonym
- BPS-P Synonym
- BS 3 Synonym
- 4-(4-Hydroxyphenylsulfonyl)phenol Synonym
- Diphone A Synonym
- Diphone D Synonym
- NSC 683541 Synonym
- NSC 8712 Synonym
- Ex 1B Synonym
- BS-PN Synonym
- Dynamar FC 5166 Synonym
- BPS-H Synonym
- D 8 Synonym
- Bisphenol S sulfonic acid ester Synonym
- HC-DS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.27 g/mol | CAS Common Chemistry |
| 250.275 g/mol | RDKit | |
| 250.268 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bisphenol_S | CAS Common Chemistry |
| Boiling Point | 168-169 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=VPWNQTHUCYMVMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240.5 °C | CAS Common Chemistry |
| Name | Bisphenol S | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 1.9305999999999996 | RDKit |
| 1.9306 | RDKit | |
| 1.74 | chempirical lib | |
| Molar Refractivity | 61.665400000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.0299798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 250.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4S.
