[4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate

C8H5F3N4O3S — CID 88559232

IUPAC[4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-n2cnnn2)cc1)C(F)(F)F
InChIInChI=1S/C8H5F3N4O3S/c9-8(10,11)19(16,17)18-7-3-1-6(2-4-7)15-5-12-13-14-15/h1-5H
InChIKeyRRXPWTOJAIRBGA-UHFFFAOYSA-N
MW294.21 g/mol
LogP0.89
Rot. Bonds3

About [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate

[4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate (PubChem CID 88559232) has the molecular formula C8H5F3N4O3S and a molecular weight of 294.21 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate
PubChem CID88559232
Molecular FormulaC8H5F3N4O3S
Molecular Weight294.21 g/mol
Exact Mass294.00
IUPAC Name[4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-n2cnnn2)cc1)C(F)(F)F
InChIInChI=1S/C8H5F3N4O3S/c9-8(10,11)19(16,17)18-7-3-1-6(2-4-7)15-5-12-13-14-15/h1-5H
InChIKeyRRXPWTOJAIRBGA-UHFFFAOYSA-N
XLogP0.89
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate (CID 88559232) is [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-n2cnnn2)cc1)C(F)(F)F.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is RRXPWTOJAIRBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O3S/c9-8(10,11)19(16,17)18-7-3-1-6(2-4-7)15-5-12-13-14-15/h1-5H.
What are the key properties of [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate?
[4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 294.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 88559232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).