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[4-(Methylsulfonamido)Phenyl]Boronic Acid
CAS: 380430-57-9 | C7H10BNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380430-57-9
Molecular Formula:
C7H10BNO4S
Molecular Mass:
215.04 g/mol
Names and Synonyms:
[4-(Methylsulfonamido)Phenyl]Boronic Acid
Boronic acid, B-[4-[(methylsulfonyl)amino]phenyl]-
Boronic acid, [4-[(methylsulfonyl)amino]phenyl]-
B-[4-[(Methylsulfonyl)amino]phenyl]boronic acid
4-N-Methanesulfonamidophenylboronic acid
4-Methylsulfonylaminophenylboronic acid
[4-[(Methanesulfonyl)amino]phenyl]boronic acid
4-(Dihydroxyboryl)-N-(methylsulfonyl)phenylamine
[4-(Methanesulfonamido)phenyl]boronic acid
[4-(Methylsulfonamido)phenyl]boronic acid
Identifiers:
SMILES:
CS(=O)(=O)Nc1ccc(B(O)O)cc1
InChI:
InChI=1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
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 | 215.04 g/mol | CAS Common Chemistry |
| 215.03900000000004 g/mol | RDKit | |
| 215.0423592 g/mol | RDKit | |
| 215.039 g/mol | RDKit | |
| 215.03 g/mol | chempirical lib | |
| 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 |
| 5 | chempirical lib | |
| 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 | |
| 118.63 Ų | chempirical lib | |
| LogP | -1.2621000000000004 | RDKit |
| -1.2621 | RDKit | |
| 0.87 | chempirical lib | |
| Molar Refractivity | 54.734100000000026 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib |
Related Molecules
Other compounds with formula C7H10BNO4S
