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S 3I201
CAS: 501919-59-1 | C16H15NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501919-59-1
Molecular Formula:
C16H15NO7S
Molecular Mass:
365.36 g/mol
Names and Synonyms:
S 3I201
Benzoic acid, 2-hydroxy-4-[[2-[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]-
Benzoic acid, 2-hydroxy-4-[[[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]-
2-Hydroxy-4-[[2-[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]benzoic acid
NSC 74859
S 3I201
S 31-201
S3I-201
GLG 302
2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid
S3I 201
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OCC(O)=Nc2ccc(C(=O)O)c(O)c2)cc1
InChI:
InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)
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 | 365.36 g/mol | CAS Common Chemistry |
| 365.36300000000006 g/mol | RDKit | |
| 365.05692281999995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1O)NC(=O)COS(=O)(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=HWNUSGNZBAISFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S 3I201 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 133.49 Ų | RDKit |
| LogP | 2.3923200000000007 | RDKit |
| Molar Refractivity | 89.10670000000002 | RDKit |
