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Molecule
B-[4-[(1-Methylethyl)Sulfonyl]Phenyl]Boronic Acid
CAS: 850567-98-5 · C9H13BO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850567-98-5
- Molecular Formula
- C9H13BO4S
- Molecular Mass
- 228.08 g/mol
Identifiers
CAS Registry Number
850567-98-5
SMILES
CC(C)S(=O)(=O)c1ccc(B(O)O)cc1
InChI Key
IGJLXIUSOMMUIV-UHFFFAOYSA-N
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
Names and Synonyms
- B-[4-[(1-Methylethyl)Sulfonyl]Phenyl]Boronic Acid Common Name
- Boronic acid, B-[4-[(1-methylethyl)sulfonyl]phenyl]- Synonym
- Boronic acid, [4-[(1-methylethyl)sulfonyl]phenyl]- Synonym
- B-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid Synonym
- 4-(Isopropylsulfonyl)phenylboronic acid Synonym
- [4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid Synonym
- [4-(Propane-2-sulfonyl)phenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.08 g/mol | CAS Common Chemistry |
| 228.07800000000003 g/mol | RDKit | |
| 228.078 g/mol | RDKit | |
| 228.069 g/mol | chempirical lib | |
| 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 |
| 74.6 Ų | RDKit | |
| LogP | -0.4514999999999999 | RDKit |
| -0.4515 | RDKit | |
| Molar Refractivity | 58.58940000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 228.062760296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 228.08 g/mol. Edit any field — others recompute live.
