[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium

C28H19F6O3S+ — CID 171721777

IUPAC[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H19F6O3S/c29-27(30,31)26(36,28(32,33)34)20-14-16-21(17-15-20)37-25(35)19-8-7-13-24(18-19)38(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,36H/q+1
InChIKeyKCWKFBZPCDRDCP-UHFFFAOYSA-N
MW549.51 g/mol
LogP7.31
Rot. Bonds6

About [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium

[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium (PubChem CID 171721777) has the molecular formula C28H19F6O3S+ and a molecular weight of 549.51 g/mol. Its IUPAC name is [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium
PubChem CID171721777
Molecular FormulaC28H19F6O3S+
Molecular Weight549.51 g/mol
Exact Mass549.10
IUPAC Name[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H19F6O3S/c29-27(30,31)26(36,28(32,33)34)20-14-16-21(17-15-20)37-25(35)19-8-7-13-24(18-19)38(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,36H/q+1
InChIKeyKCWKFBZPCDRDCP-UHFFFAOYSA-N
XLogP7.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
CID 171589936
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
CID 171721648
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium (CID 171721777) is [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium is O=C(Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium?
The InChIKey is KCWKFBZPCDRDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F6O3S/c29-27(30,31)26(36,28(32,33)34)20-14-16-21(17-15-20)37-25(35)19-8-7-13-24(18-19)38(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,36H/q+1.
What are the key properties of [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium?
[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium has a molecular weight of 549.51 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 171721777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).