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Molecule
2-[[(3-Amino-4-Hydroxyphenyl)Sulfonyl]Amino]Benzoic Acid
CAS: 91-35-0 · C13H12N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91-35-0
- Molecular Formula
- C13H12N2O5S
- Molecular Mass
- 308.32 g/mol
Identifiers
CAS Registry Number
91-35-0
SMILES
Nc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O
InChI Key
ISDVREGLMJJFJG-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O5S/c14-10-7-8(5-6-12(10)16)21(19,20)15-11-4-2-1-3-9(11)13(17)18/h1-7,15-16H,14H2,(H,17,18)
Names and Synonyms
- 2-[[(3-Amino-4-Hydroxyphenyl)Sulfonyl]Amino]Benzoic Acid Synonym
- Benzoic acid, 2-[[(3-amino-4-hydroxyphenyl)sulfonyl]amino]- Synonym
- Anthranilic acid, N-(4-hydroxymetanilyl)- Synonym
- 2-[[(3-Amino-4-hydroxyphenyl)sulfonyl]amino]benzoic acid Synonym
- N-(4-Hydroxymetanilyl)anthranilic acid Synonym
- 2-(3-Amino-4-hydroxyphenylsulfonamido)benzoicacid Synonym
- 2-(3-Amino-4-hydroxyphenylsulfonamido)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.32 g/mol | CAS Common Chemistry |
| 308.31500000000005 g/mol | RDKit | |
| 308.315 g/mol | RDKit | |
| 308.308 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NS(=O)(=O)C2=CC=C(O)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O5S/c14-10-7-8(5-6-12(10)16)21(19,20)15-11-4-2-1-3-9(11)13(17)18/h1-7,15-16H,14H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ISDVREGLMJJFJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-215 °C | CAS Common Chemistry |
| Name | 2-[[(3-Amino-4-hydroxyphenyl)sulfonyl]amino]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.72 Ų | RDKit |
| LogP | 1.4734000000000003 | RDKit |
| 1.4734 | RDKit | |
| Molar Refractivity | 76.72900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 308.04669248399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 308.32 g/mol. Edit any field — others recompute live.
