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Molecule
Phenol, 4-Amino-, Sulfate (2:1)
CAS: 63084-98-0 · C6H9NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63084-98-0
- Molecular Formula
- C6H9NO5S
- Molecular Mass
- 207.21 g/mol
Identifiers
CAS Registry Number
63084-98-0
SMILES
Nc1ccc(O)cc1.O=S(=O)(O)O
InChI Key
QTDCIMUWVJXQBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO.H2O4S/c7-5-1-3-6(8)4-2-5;1-5(2,3)4/h1-4,8H,7H2;(H2,1,2,3,4)
Names and Synonyms
- Phenol, 4-Amino-, Sulfate (2:1) Systematic Name
- Phenol, 4-amino-, sulfate (2:1) Synonym
- Phenol, 4-amino-, sulfate (2:1) (salt) Synonym
- p-Aminophenol sulfate Synonym
- p-Aminophenol sulfate (salt) (2:1) Synonym
- 4-Aminophenol sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.21 g/mol | CAS Common Chemistry |
| 207.207 g/mol | RDKit | |
| 207.2 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO.H2O4S/c7-5-1-3-6(8)4-2-5;1-5(2,3)4/h1-4,8H,7H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=QTDCIMUWVJXQBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4-amino-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.85000000000001 Ų | RDKit |
| 120.85 Ų | RDKit | |
| LogP | 0.3216000000000001 | RDKit |
| 0.3216 | RDKit | |
| 0.31 | chempirical lib | |
| Molar Refractivity | 46.696600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.020143388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 207.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO5S.
