trifluoromethoxy benzenesulfonate

C7H5F3O4S — CID 140517692

IUPACtrifluoromethoxy benzenesulfonate
SMILESO=S(=O)(OOC(F)(F)F)c1ccccc1
InChIInChI=1S/C7H5F3O4S/c8-7(9,10)13-14-15(11,12)6-4-2-1-3-5-6/h1-5H
InChIKeyMGFDOJXDALLAAW-UHFFFAOYSA-N
MW242.17 g/mol
LogP1.84
Rot. Bonds3

About trifluoromethoxy benzenesulfonate

trifluoromethoxy benzenesulfonate (PubChem CID 140517692) has the molecular formula C7H5F3O4S and a molecular weight of 242.17 g/mol. Its IUPAC name is trifluoromethoxy benzenesulfonate.

Molecular Properties

Compound Nametrifluoromethoxy benzenesulfonate
PubChem CID140517692
Molecular FormulaC7H5F3O4S
Molecular Weight242.17 g/mol
Exact Mass241.99
IUPAC Nametrifluoromethoxy benzenesulfonate
SMILESO=S(=O)(OOC(F)(F)F)c1ccccc1
InChIInChI=1S/C7H5F3O4S/c8-7(9,10)13-14-15(11,12)6-4-2-1-3-5-6/h1-5H
InChIKeyMGFDOJXDALLAAW-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trifluoromethoxy benzenesulfonate 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 trifluoromethoxy benzenesulfonate?
The IUPAC name of trifluoromethoxy benzenesulfonate (CID 140517692) is trifluoromethoxy benzenesulfonate.
What is the SMILES notation for trifluoromethoxy benzenesulfonate?
The canonical SMILES for trifluoromethoxy benzenesulfonate is O=S(=O)(OOC(F)(F)F)c1ccccc1.
What is the InChIKey of trifluoromethoxy benzenesulfonate?
The InChIKey is MGFDOJXDALLAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O4S/c8-7(9,10)13-14-15(11,12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of trifluoromethoxy benzenesulfonate?
trifluoromethoxy benzenesulfonate has a molecular weight of 242.17 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethoxy benzenesulfonate is sourced from PubChem (CID 140517692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).