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1H-Indol-3-Ol, 3-(Hydrogen Sulfate), Potassium Salt (1:1)
CAS: 2642-37-7 | C8H7KNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2642-37-7
Molecular Formula:
C8H7KNO4S
Molecular Mass:
252.31 g/mol
Names and Synonyms:
1H-Indol-3-Ol, 3-(Hydrogen Sulfate), Potassium Salt (1:1)
1H-Indol-3-ol, 3-(hydrogen sulfate), potassium salt (1:1)
Indol-3-ol, hydrogen sulfate (ester), monopotassium salt
Indol-3-yl potassium sulfate
1H-Indol-3-ol, hydrogen sulfate (ester), monopotassium salt
Indol-3-ol, potassium sulfate
Indol-3-yl sulfate, potassium salt
Potassium indol-3-yl sulfate
Indoxyl sulfate potassium salt
Identifiers:
SMILES:
O=S(=O)(O)Oc1c[nH]c2ccccc12.[K]
InChI:
InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.31 g/mol | CAS Common Chemistry |
| 252.312 g/mol | RDKit | |
| 251.973285384 g/mol | RDKit | |
| Canonical SMILES | [K].O=S(=O)(O)OC1=CNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=KXEKCFYZDDYZRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Indol-3-ol, 3-(hydrogen sulfate), potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.39000000000001 Ų | RDKit |
| LogP | 0.9686999999999999 | RDKit |
| Molar Refractivity | 56.22930000000001 | RDKit |
