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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
Names and Synonyms:
Bisphenol S
Phenol, 4,4′-sulfonylbis-
Phenol, 4,4′-sulfonyldi-
4,4′-Sulfonylbis[phenol]
4,4′-Sulfonyldiphenol
4,4′-Dihydroxydiphenyl sulfone
Bisphenol S
Bis(4-hydroxyphenyl) sulfone
Bis(p-hydroxyphenyl) sulfone
1,1′-Sulfonylbis[4-hydroxybenzene]
p,p′-Dihydroxydiphenyl sulfone
Diphone C
4,4′-Bisphenol S
4-Hydroxyphenyl sulfone
BPS 1
BPS-N
BS 3 (phenol)
BPS-P
BS 3
4-(4-Hydroxyphenylsulfonyl)phenol
Diphone A
Diphone D
NSC 683541
NSC 8712
Ex 1B
BS-PN
Dynamar FC 5166
BPS-H
D 8
Bisphenol S sulfonic acid ester
HC-DS
Identifiers:
SMILES:
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
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
Key Properties
Boiling Point
168-169 °C
CAS Common Chemistry
Melting Point
240.5 °C
CAS Common Chemistry
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 | 250.27 g/mol | CAS Common Chemistry |
| 250.275 g/mol | RDKit | |
| 250.0299798 g/mol | RDKit | |
| 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 |
| LogP | 1.9305999999999996 | RDKit |
| Molar Refractivity | 61.665400000000034 | RDKit |
