Back to Search
Molecule
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
Identifiers
CAS Registry Number
2642-37-7
SMILES
O=S(=O)(O)Oc1c[nH]c2ccccc12.[K]
InChI Key
KXEKCFYZDDYZRX-UHFFFAOYSA-N
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);
Names and Synonyms
- 1H-Indol-3-Ol, 3-(Hydrogen Sulfate), Potassium Salt (1:1) Synonym
- 1H-Indol-3-ol, 3-(hydrogen sulfate), potassium salt (1:1) Synonym
- Indol-3-ol, hydrogen sulfate (ester), monopotassium salt Synonym
- Indol-3-yl potassium sulfate Synonym
- 1H-Indol-3-ol, hydrogen sulfate (ester), monopotassium salt Synonym
- Indol-3-ol, potassium sulfate Synonym
- Indol-3-yl sulfate, potassium salt Synonym
- Potassium indol-3-yl sulfate Synonym
- Indoxyl sulfate potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.31 g/mol | CAS Common Chemistry |
| 252.312 g/mol | RDKit | |
| 254.321 g/mol | chempirical lib | |
| 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 |
| 79.39 Ų | RDKit | |
| LogP | 0.9686999999999999 | RDKit |
| 0.9687 | RDKit | |
| Molar Refractivity | 56.22930000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 251.973285384 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
Convert
Quick conversion
MW = 252.31 g/mol. Edit any field — others recompute live.
