2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate

C32H28F3O4S+ — CID 169017334

IUPAC2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H28F3O4S/c1-20-17-24(40-27-11-7-5-9-25(27)38-26-10-6-8-12-28(26)40)18-21(2)30(20)37-19-29(36)39-31(3,4)22-13-15-23(16-14-22)32(33,34)35/h5-18H,19H2,1-4H3/q+1
InChIKeyDGEHLFMXVNUYTD-UHFFFAOYSA-N
MW565.63 g/mol
LogP8.38
Rot. Bonds6

About 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate

2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate (PubChem CID 169017334) has the molecular formula C32H28F3O4S+ and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
PubChem CID169017334
Molecular FormulaC32H28F3O4S+
Molecular Weight565.63 g/mol
Exact Mass565.17
IUPAC Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H28F3O4S/c1-20-17-24(40-27-11-7-5-9-25(27)38-26-10-6-8-12-28(26)40)18-21(2)30(20)37-19-29(36)39-31(3,4)22-13-15-23(16-14-22)32(33,34)35/h5-18H,19H2,1-4H3/q+1
InChIKeyDGEHLFMXVNUYTD-UHFFFAOYSA-N
XLogP8.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate
CID 147497962
2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017123
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-ium;(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 157283911
2-(2,6-dimethylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247580
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate (CID 169017334) is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate is Cc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The InChIKey is DGEHLFMXVNUYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3O4S/c1-20-17-24(40-27-11-7-5-9-25(27)38-26-10-6-8-12-28(26)40)18-21(2)30(20)37-19-29(36)39-31(3,4)22-13-15-23(16-14-22)32(33,34)35/h5-18H,19H2,1-4H3/q+1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate has a molecular weight of 565.63 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate is sourced from PubChem (CID 169017334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).