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Molecule
[4-(Methylsulfonamido)Phenyl]Boronic Acid
CAS: 380430-57-9 · C7H10BNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 380430-57-9
- Molecular Formula
- C7H10BNO4S
- Molecular Mass
- 215.04 g/mol
Identifiers
CAS Registry Number
380430-57-9
SMILES
CS(=O)(=O)Nc1ccc(B(O)O)cc1
InChI Key
NDVJJEADFLTFCD-UHFFFAOYSA-N
InChI
InChI=1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
Names and Synonyms
- [4-(Methylsulfonamido)Phenyl]Boronic Acid Synonym
- Boronic acid, B-[4-[(methylsulfonyl)amino]phenyl]- Synonym
- Boronic acid, [4-[(methylsulfonyl)amino]phenyl]- Synonym
- B-[4-[(Methylsulfonyl)amino]phenyl]boronic acid Synonym
- 4-N-Methanesulfonamidophenylboronic acid Synonym
- 4-Methylsulfonylaminophenylboronic acid Synonym
- [4-[(Methanesulfonyl)amino]phenyl]boronic acid Synonym
- 4-(Dihydroxyboryl)-N-(methylsulfonyl)phenylamine Synonym
- [4-(Methanesulfonamido)phenyl]boronic acid Synonym
- [4-(Methylsulfonamido)phenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.04 g/mol | CAS Common Chemistry |
| 215.03900000000004 g/mol | RDKit | |
| 215.0423592 g/mol | RDKit | |
| 215.039 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC1=CC=C(C=C1)B(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDVJJEADFLTFCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [4-(Methylsulfonamido)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | -1.2621000000000004 | RDKit |
| -1.2621 | RDKit | |
| Molar Refractivity | 54.734100000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 215.03 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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.
External Resources
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MW = 215.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10BNO4S.
