Back to Search
Molecule
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
Identifiers
CAS Registry Number
501919-59-1
SMILES
Cc1ccc(S(=O)(=O)OCC(O)=Nc2ccc(C(=O)O)c(O)c2)cc1
InChI Key
HWNUSGNZBAISFM-UHFFFAOYSA-N
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)
Names and Synonyms
- S 3I201 Synonym
- Benzoic acid, 2-hydroxy-4-[[2-[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]- Synonym
- Benzoic acid, 2-hydroxy-4-[[[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]- Synonym
- 2-Hydroxy-4-[[2-[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]benzoic acid Synonym
- NSC 74859 Synonym
- S 3I201 Synonym
- S 31-201 Synonym
- S3I-201 Synonym
- GLG 302 Synonym
- 2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid Synonym
- S3I 201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.36 g/mol | CAS Common Chemistry |
| 365.36300000000006 g/mol | RDKit | |
| 365.363 g/mol | RDKit | |
| 365.356 g/mol | chempirical lib | |
| 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 |
| 2.3923 | RDKit | |
| Molar Refractivity | 89.10670000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 365.05692281999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 365.36 g/mol. Edit any field — others recompute live.
