2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate

C21H14F3O3S+ — CID 164746359

IUPAC2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
SMILESO=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28/h1-12H,13H2/q+1
InChIKeyFKAZFUKKZSGDHK-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.61
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate

2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate (PubChem CID 164746359) has the molecular formula C21H14F3O3S+ and a molecular weight of 403.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
PubChem CID164746359
Molecular FormulaC21H14F3O3S+
Molecular Weight403.40 g/mol
Exact Mass403.06
IUPAC Name2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
SMILESO=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28/h1-12H,13H2/q+1
InChIKeyFKAZFUKKZSGDHK-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-4H-3,1-benzoxathiin-4-one
CID 2920736
Methyl phenoxathiine-4-carboxylate
CID 336542
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320375
2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721145
2-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 53235900
3-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 154715287
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoic acid
CID 162623311
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
10-(2-isobutyl-5-(1-methoxy-1-oxopropan-2-yl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436446

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate (CID 164746359) is 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate is O=C(OCC(F)(F)F)c1ccccc1[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
The InChIKey is FKAZFUKKZSGDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-7-1-4-10-17(14)28-18-11-5-2-8-15(18)27-16-9-3-6-12-19(16)28/h1-12H,13H2/q+1.
What are the key properties of 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate?
2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate has a molecular weight of 403.40 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate is sourced from PubChem (CID 164746359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).