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Molecule
S Acid
CAS: 83-64-7 · C10H9NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-64-7
- Molecular Formula
- C10H9NO4S
- Molecular Mass
- 239.25 g/mol
Identifiers
CAS Registry Number
83-64-7
SMILES
Nc1ccc(S(=O)(=O)O)c2cccc(O)c12
InChI Key
LRDIEHDJWYRVPT-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO4S/c11-7-4-5-9(16(13,14)15)6-2-1-3-8(12)10(6)7/h1-5,12H,11H2,(H,13,14,15)
Names and Synonyms
- S Acid Synonym
- 1-Naphthalenesulfonic acid, 4-amino-5-hydroxy- Synonym
- 1-Naphthol-5-sulfonic acid, 8-amino- Synonym
- 4-Amino-5-hydroxy-1-naphthalenesulfonic acid Synonym
- Aminonaphthol sulfonic acid S Synonym
- 4-Amino-5-naphthol-1-sulfonic acid Synonym
- 8-Amino-1-naphthol-5-sulfonic acid Synonym
- Chicago acid S Synonym
- S acid Synonym
- 1-Amino-8-hydroxy-4-naphthalenesulfonic acid Synonym
- 1-Amino-8-naphthol-4-sulfonic acid Synonym
- NSC 10434 Synonym
- NSC 178276 Synonym
- NSC 7555 Synonym
- 8-Amino-1-hydroxynaphthalene-5-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.25 g/mol | CAS Common Chemistry |
| 239.252 g/mol | RDKit | |
| 239.245 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(N)C=2C(O)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-7-4-5-9(16(13,14)15)6-2-1-3-8(12)10(6)7/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LRDIEHDJWYRVPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 1.3743 | RDKit |
| Molar Refractivity | 59.83980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.025228768 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
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MW = 239.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO4S.
