1H-indol-3-yloxy hydrogen sulfate

C8H7NO5S — CID 141479579

IUPAC1H-indol-3-yloxy hydrogen sulfate
SMILESO=S(=O)(O)OOc1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO5S/c10-15(11,12)14-13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKeyWWPHXAFFINQJIN-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.28
Rot. Bonds3

About 1H-indol-3-yloxy hydrogen sulfate

1H-indol-3-yloxy hydrogen sulfate (PubChem CID 141479579) has the molecular formula C8H7NO5S and a molecular weight of 229.21 g/mol. Its IUPAC name is 1H-indol-3-yloxy hydrogen sulfate.

Molecular Properties

Compound Name1H-indol-3-yloxy hydrogen sulfate
PubChem CID141479579
Molecular FormulaC8H7NO5S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name1H-indol-3-yloxy hydrogen sulfate
SMILESO=S(=O)(O)OOc1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO5S/c10-15(11,12)14-13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKeyWWPHXAFFINQJIN-UHFFFAOYSA-N
XLogP1.28
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methylperoxy-1H-indole
CID 21122990
1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid
CID 67630193
potassium;hydride;1H-indol-3-ol;sulfuric acid
CID 173008142
CID 174586583
CID 174586583
1H-indol-3-yloxymethanol
CID 169101748
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate
CID 162426255
calcium;hydride;1H-indol-3-yl formate;hydrochloride
CID 175504569
barium(2+);1H-indol-3-ylmethanesulfonic acid
CID 54605499
disodium;1H-indol-3-yl [1H-indol-3-yloxy(oxido)phosphoryl] phosphate
CID 16666794
3-methylsulfonyl-1H-indole
CID 86767790

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yloxy hydrogen sulfate?
The IUPAC name of 1H-indol-3-yloxy hydrogen sulfate (CID 141479579) is 1H-indol-3-yloxy hydrogen sulfate.
What is the SMILES notation for 1H-indol-3-yloxy hydrogen sulfate?
The canonical SMILES for 1H-indol-3-yloxy hydrogen sulfate is O=S(=O)(O)OOc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indol-3-yloxy hydrogen sulfate?
The InChIKey is WWPHXAFFINQJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S/c10-15(11,12)14-13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12).
What are the key properties of 1H-indol-3-yloxy hydrogen sulfate?
1H-indol-3-yloxy hydrogen sulfate has a molecular weight of 229.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yloxy hydrogen sulfate is sourced from PubChem (CID 141479579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).