[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium

C22H15F6O2S+ — CID 164746718

IUPAC[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H15F6O2S/c23-21(24,25)20(22(26,27)28)30-19(29)15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H/q+1
InChIKeyRSWHITLUPAGVPD-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.43
Rot. Bonds5

About [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium

[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium (PubChem CID 164746718) has the molecular formula C22H15F6O2S+ and a molecular weight of 457.42 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
PubChem CID164746718
Molecular FormulaC22H15F6O2S+
Molecular Weight457.42 g/mol
Exact Mass457.07
IUPAC Name[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H15F6O2S/c23-21(24,25)20(22(26,27)28)30-19(29)15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H/q+1
InChIKeyRSWHITLUPAGVPD-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 56.43
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

[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687
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
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium
CID 171721777
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
CID 171721648
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 177131968

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium (CID 164746718) is [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium is O=C(OC(C(F)(F)F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The InChIKey is RSWHITLUPAGVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6O2S/c23-21(24,25)20(22(26,27)28)30-19(29)15-8-7-13-18(14-15)31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H/q+1.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium has a molecular weight of 457.42 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 164746718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).