[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate

C18H19F3O5S — CID 20738786

IUPAC[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1cccc(Oc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H19F3O5S/c1-2-3-6-12-27(22,23)26-15-9-7-8-14(13-15)24-16-10-4-5-11-17(16)25-18(19,20)21/h4-5,7-11,13H,2-3,6,12H2,1H3
InChIKeyFOJXXJWFKUDPCQ-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.28
Rot. Bonds9

About [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate

[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate (PubChem CID 20738786) has the molecular formula C18H19F3O5S and a molecular weight of 404.41 g/mol. Its IUPAC name is [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate.

Molecular Properties

Compound Name[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate
PubChem CID20738786
Molecular FormulaC18H19F3O5S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC Name[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1cccc(Oc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H19F3O5S/c1-2-3-6-12-27(22,23)26-15-9-7-8-14(13-15)24-16-10-4-5-11-17(16)25-18(19,20)21/h4-5,7-11,13H,2-3,6,12H2,1H3
InChIKeyFOJXXJWFKUDPCQ-UHFFFAOYSA-N
XLogP5.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate 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 [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate?
The IUPAC name of [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate (CID 20738786) is [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate.
What is the SMILES notation for [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate?
The canonical SMILES for [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate is CCCCCS(=O)(=O)Oc1cccc(Oc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate?
The InChIKey is FOJXXJWFKUDPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O5S/c1-2-3-6-12-27(22,23)26-15-9-7-8-14(13-15)24-16-10-4-5-11-17(16)25-18(19,20)21/h4-5,7-11,13H,2-3,6,12H2,1H3.
What are the key properties of [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate?
[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate has a molecular weight of 404.41 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate is sourced from PubChem (CID 20738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).