[1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate

C6H6F3NO4S — CID 174790865

IUPAC[1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1ccn(C(F)(F)F)c1
InChIInChI=1S/C6H6F3NO4S/c7-6(8,9)10-2-1-5(3-10)4-14-15(11,12)13/h1-3H,4H2,(H,11,12,13)
InChIKeyJPPQKSVHAOYQKU-UHFFFAOYSA-N
MW245.18 g/mol
LogP1.28
Rot. Bonds3

About [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate

[1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate (PubChem CID 174790865) has the molecular formula C6H6F3NO4S and a molecular weight of 245.18 g/mol. Its IUPAC name is [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate
PubChem CID174790865
Molecular FormulaC6H6F3NO4S
Molecular Weight245.18 g/mol
Exact Mass245.00
IUPAC Name[1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1ccn(C(F)(F)F)c1
InChIInChI=1S/C6H6F3NO4S/c7-6(8,9)10-2-1-5(3-10)4-14-15(11,12)13/h1-3H,4H2,(H,11,12,13)
InChIKeyJPPQKSVHAOYQKU-UHFFFAOYSA-N
XLogP1.28
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate?
The IUPAC name of [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate (CID 174790865) is [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate.
What is the SMILES notation for [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate?
The canonical SMILES for [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate is O=S(=O)(O)OCc1ccn(C(F)(F)F)c1.
What is the InChIKey of [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate?
The InChIKey is JPPQKSVHAOYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO4S/c7-6(8,9)10-2-1-5(3-10)4-14-15(11,12)13/h1-3H,4H2,(H,11,12,13).
What are the key properties of [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate?
[1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate has a molecular weight of 245.18 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)pyrrol-3-yl]methyl hydrogen sulfate is sourced from PubChem (CID 174790865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).