[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium

C26H21F6O4S+ — CID 177131968

IUPAC[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1C(=O)OC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H21F6O4S/c1-16(25(27,28)29)35-23(33)21-14-13-20(15-22(21)24(34)36-17(2)26(30,31)32)37(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17H,1-2H3/q+1
InChIKeyAFIANJQAUSSGDF-UHFFFAOYSA-N
MW543.51 g/mol
LogP7.00
Rot. Bonds7

About [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium

[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium (PubChem CID 177131968) has the molecular formula C26H21F6O4S+ and a molecular weight of 543.51 g/mol. Its IUPAC name is [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
PubChem CID177131968
Molecular FormulaC26H21F6O4S+
Molecular Weight543.51 g/mol
Exact Mass543.11
IUPAC Name[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
SMILESCC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1C(=O)OC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H21F6O4S/c1-16(25(27,28)29)35-23(33)21-14-13-20(15-22(21)24(34)36-17(2)26(30,31)32)37(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17H,1-2H3/q+1
InChIKeyAFIANJQAUSSGDF-UHFFFAOYSA-N
XLogP7.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 57.00
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

[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
CID 170081064
1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
CID 163488897
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The IUPAC name of [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium (CID 177131968) is [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium is CC(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1C(=O)OC(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The InChIKey is AFIANJQAUSSGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6O4S/c1-16(25(27,28)29)35-23(33)21-14-13-20(15-22(21)24(34)36-17(2)26(30,31)32)37(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17H,1-2H3/q+1.
What are the key properties of [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium has a molecular weight of 543.51 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 177131968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).