2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate

C24H20F3O5S+ — CID 164747252

IUPAC2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate
SMILESCOCCOc1ccc2c(c1)Oc1ccccc1[S+]2c1cccc(C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C24H20F3O5S/c1-29-11-12-30-17-9-10-22-20(14-17)32-19-7-2-3-8-21(19)33(22)18-6-4-5-16(13-18)23(28)31-15-24(25,26)27/h2-10,13-14H,11-12,15H2,1H3/q+1
InChIKeyLADRYLWEHJSFAZ-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.63
Rot. Bonds7

About 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate

2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate (PubChem CID 164747252) has the molecular formula C24H20F3O5S+ and a molecular weight of 477.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate
PubChem CID164747252
Molecular FormulaC24H20F3O5S+
Molecular Weight477.48 g/mol
Exact Mass477.10
IUPAC Name2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate
SMILESCOCCOc1ccc2c(c1)Oc1ccccc1[S+]2c1cccc(C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C24H20F3O5S/c1-29-11-12-30-17-9-10-22-20(14-17)32-19-7-2-3-8-21(19)33(22)18-6-4-5-16(13-18)23(28)31-15-24(25,26)27/h2-10,13-14H,11-12,15H2,1H3/q+1
InChIKeyLADRYLWEHJSFAZ-UHFFFAOYSA-N
XLogP5.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{8-[3-(4-Trifluoromethyl-benzyloxy)-benzylsulfanyl]-chroman-5-yloxy}-acetic acid methyl ester
CID 20827100
{8-[4-(4-Trifluoromethyl-benzyloxy)-benzylsulfanyl]-chroman-5-yloxy}-acetic Acid Methyl Ester
CID 20827102
methyl 2-[[8-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate
CID 20827103
methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate
CID 23401475
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 50902317
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(7-propoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 50902480
3-(3-Fluoro-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871452
3-(3-Fluoro-4-methoxyphenyl)-1-(7-propoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871764
2,2,2-Trifluoroethyl 2-phenoxathiin-10-ium-10-ylbenzoate
CID 164746359
(4-Methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
CID 164746362
2,2,2-Trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate
CID 164746363
(3-Methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 164746426

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate (CID 164747252) is 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate is COCCOc1ccc2c(c1)Oc1ccccc1[S+]2c1cccc(C(=O)OCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate?
The InChIKey is LADRYLWEHJSFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3O5S/c1-29-11-12-30-17-9-10-22-20(14-17)32-19-7-2-3-8-21(19)33(22)18-6-4-5-16(13-18)23(28)31-15-24(25,26)27/h2-10,13-14H,11-12,15H2,1H3/q+1.
What are the key properties of 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate?
2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate has a molecular weight of 477.48 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[3-(2-methoxyethoxy)phenoxathiin-10-ium-10-yl]benzoate is sourced from PubChem (CID 164747252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).