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N-(2-Hydroxypropyl)Benzenesulfonamide
CAS: 35325-02-1 | C9H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35325-02-1
Molecular Formula:
C9H13NO3S
Molecular Mass:
215.27 g/mol
Names and Synonyms:
N-(2-Hydroxypropyl)Benzenesulfonamide
Benzenesulfonamide, N-(2-hydroxypropyl)-
N-(2-Hydroxypropyl)benzenesulfonamide
N-(β-Hydroxypropyl)benzenesulfonamide
Uniplex 225
Identifiers:
SMILES:
CC(O)CNS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C9H13NO3S/c1-8(11)7-10-14(12,13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
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 | 215.27 g/mol | CAS Common Chemistry |
| 215.274 g/mol | RDKit | |
| 215.061614276 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NCC(O)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3S/c1-8(11)7-10-14(12,13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHRXPBUFQGUINE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Hydroxypropyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 0.34569999999999995 | RDKit |
| Molar Refractivity | 53.31130000000003 | RDKit |
