1H-indol-3-yl hydrogen sulfate

C8H7NO4S — CID 10258

IUPAC1H-indol-3-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKeyBXFFHSIDQOFMLE-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.35
Rot. Bonds2

About 1H-indol-3-yl hydrogen sulfate

1H-indol-3-yl hydrogen sulfate (PubChem CID 10258) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 1H-indol-3-yl hydrogen sulfate.

Molecular Properties

Compound Name1H-indol-3-yl hydrogen sulfate
PubChem CID10258
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name1H-indol-3-yl hydrogen sulfate
SMILESO=S(=O)(O)Oc1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKeyBXFFHSIDQOFMLE-UHFFFAOYSA-N
XLogP1.35
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl hydrogen sulfate?
The IUPAC name of 1H-indol-3-yl hydrogen sulfate (CID 10258) is 1H-indol-3-yl hydrogen sulfate.
What is the SMILES notation for 1H-indol-3-yl hydrogen sulfate?
The canonical SMILES for 1H-indol-3-yl hydrogen sulfate is O=S(=O)(O)Oc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indol-3-yl hydrogen sulfate?
The InChIKey is BXFFHSIDQOFMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-14(11,12)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-yl hydrogen sulfate?
1H-indol-3-yl hydrogen sulfate has a molecular weight of 213.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl hydrogen sulfate is sourced from PubChem (CID 10258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).