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Molecule
Phenyl J Acid
CAS: 119-40-4 · C16H13NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-40-4
- Molecular Formula
- C16H13NO4S
- Molecular Mass
- 315.35 g/mol
Identifiers
CAS Registry Number
119-40-4
SMILES
O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
InChI Key
YGNDWDUEMICDLW-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
Names and Synonyms
- Phenyl J Acid Common Name
- 2-Naphthalenesulfonic acid, 4-hydroxy-7-(phenylamino)- Synonym
- 2-Naphthalenesulfonic acid, 7-anilino-4-hydroxy- Synonym
- 1-Naphthol-3-sulfonic acid, 6-anilino- Synonym
- 4-Hydroxy-7-(phenylamino)-2-naphthalenesulfonic acid Synonym
- Phenyl I acid Synonym
- Phenyl J Acid Synonym
- 2-Phenylamino-5-naphthol-7-sulfonic acid Synonym
- 5-Hydroxy-2-(phenylamino)-7-naphthalenesulfonic acid Synonym
- 2-Anilino-5-hydroxy-7-naphthalenesulfonic acid Synonym
- N-Phenyl I acid Synonym
- N-Phenyl J acid Synonym
- 7-Anilino-4-hydroxy-2-naphthalenesulfonic acid Synonym
- 2-Anilino-5-naphthol-7-sulfonic acid Synonym
- NSC 10451 Synonym
- NSC 1745 Synonym
- NSC 37153 Synonym
- 6-Phenylamino-1-hydroxynaphthalene-3-sulfonic acid Synonym
- 6-(Phenylamino)-1-naphthol-3-sulfonic acid Synonym
- 1-Hydroxy-6-anilinonaphthalene-3-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.35 g/mol | CAS Common Chemistry |
| 315.343 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(O)=C2C=CC(=CC2=C1)NC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=YGNDWDUEMICDLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl J Acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | 3.535700000000001 | RDKit |
| 3.5357 | RDKit | |
| Molar Refractivity | 85.15210000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 315.05652889600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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
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MW = 315.35 g/mol. Edit any field — others recompute live.
