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B-[4-[(1-Methylethyl)Sulfonyl]Phenyl]Boronic Acid
CAS: 850567-98-5 | C9H13BO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
850567-98-5
Molecular Formula:
C9H13BO4S
Molecular Mass:
228.08 g/mol
Names and Synonyms:
B-[4-[(1-Methylethyl)Sulfonyl]Phenyl]Boronic Acid
Boronic acid, B-[4-[(1-methylethyl)sulfonyl]phenyl]-
Boronic acid, [4-[(1-methylethyl)sulfonyl]phenyl]-
B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid
4-(Isopropylsulfonyl)phenylboronic acid
[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid
[4-(Propane-2-sulfonyl)phenyl]boronic acid
Identifiers:
SMILES:
CC(C)S(=O)(=O)c1ccc(B(O)O)cc1
InChI:
InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
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 | 228.08 g/mol | CAS Common Chemistry |
| 228.07800000000003 g/mol | RDKit | |
| 228.062760296 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)B(O)O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGJLXIUSOMMUIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | -0.4514999999999999 | RDKit |
| Molar Refractivity | 58.58940000000003 | RDKit |
