1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

C22H16F3O2S+ — CID 171721859

IUPAC1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C(F)(F)F
InChIInChI=1S/C22H16F3O2S/c1-14(22(23,24)25)27-21(26)15-10-12-16(13-11-15)28-19-8-4-2-6-17(19)18-7-3-5-9-20(18)28/h2-14H,1H3/q+1
InChIKeyBCQNNCVCGJSHIY-UHFFFAOYSA-N
MW401.43 g/mol
LogP6.84
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 171721859) has the molecular formula C22H16F3O2S+ and a molecular weight of 401.43 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID171721859
Molecular FormulaC22H16F3O2S+
Molecular Weight401.43 g/mol
Exact Mass401.08
IUPAC Name1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C(F)(F)F
InChIInChI=1S/C22H16F3O2S/c1-14(22(23,24)25)27-21(26)15-10-12-16(13-11-15)28-19-8-4-2-6-17(19)18-7-3-5-9-20(18)28/h2-14H,1H3/q+1
InChIKeyBCQNNCVCGJSHIY-UHFFFAOYSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
CID 170081064
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017852
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589572
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721808
1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate
CID 156683971
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051216

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 171721859) is 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is CC(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is BCQNNCVCGJSHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3O2S/c1-14(22(23,24)25)27-21(26)15-10-12-16(13-11-15)28-19-8-4-2-6-17(19)18-7-3-5-9-20(18)28/h2-14H,1H3/q+1.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 401.43 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 171721859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).