1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate

C22H13F6O3S+ — CID 164747552

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc([S+]2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C22H13F6O3S/c23-21(24,25)20(22(26,27)28)31-19(29)13-6-5-7-14(12-13)32-17-10-3-1-8-15(17)30-16-9-2-4-11-18(16)32/h1-12,20H/q+1
InChIKeyRYRUGNTXTFMPMB-UHFFFAOYSA-N
MW471.40 g/mol
LogP6.54
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate (PubChem CID 164747552) has the molecular formula C22H13F6O3S+ and a molecular weight of 471.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate
PubChem CID164747552
Molecular FormulaC22H13F6O3S+
Molecular Weight471.40 g/mol
Exact Mass471.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc([S+]2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C22H13F6O3S/c23-21(24,25)20(22(26,27)28)31-19(29)13-6-5-7-14(12-13)32-17-10-3-1-8-15(17)30-16-9-2-4-11-18(16)32/h1-12,20H/q+1
InChIKeyRYRUGNTXTFMPMB-UHFFFAOYSA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-((3-((trifluoromethyl)thio)benzyl)oxy)phenyl)-4H-chromen-4-one (8)
CID 118987390
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320374
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 78323858
Methyl phenoxathiine-4-carboxylate
CID 336542
Dimethyl phenoxathiine-4,6-dicarboxylate
CID 336694
2-Formylphenoxathin
CID 615047
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320375
3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721147
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate (CID 164747552) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate is O=C(OC(C(F)(F)F)C(F)(F)F)c1cccc([S+]2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate?
The InChIKey is RYRUGNTXTFMPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6O3S/c23-21(24,25)20(22(26,27)28)31-19(29)13-6-5-7-14(12-13)32-17-10-3-1-8-15(17)30-16-9-2-4-11-18(16)32/h1-12,20H/q+1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate has a molecular weight of 471.40 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenoxathiin-10-ium-10-ylbenzoate is sourced from PubChem (CID 164747552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).