diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium

C29H24F3O3S+ — CID 169017029

IUPACdiphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium
SMILESCC(C)(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H24F3O3S/c1-28(2,22-15-17-23(18-16-22)34-29(30,31)32)35-27(33)21-13-19-26(20-14-21)36(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3/q+1
InChIKeySUVLCQPICBYCSX-UHFFFAOYSA-N
MW509.57 g/mol
LogP7.77
Rot. Bonds7

About diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium

diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium (PubChem CID 169017029) has the molecular formula C29H24F3O3S+ and a molecular weight of 509.57 g/mol. Its IUPAC name is diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium
PubChem CID169017029
Molecular FormulaC29H24F3O3S+
Molecular Weight509.57 g/mol
Exact Mass509.14
IUPAC Namediphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium
SMILESCC(C)(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H24F3O3S/c1-28(2,22-15-17-23(18-16-22)34-29(30,31)32)35-27(33)21-13-19-26(20-14-21)36(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3/q+1
InChIKeySUVLCQPICBYCSX-UHFFFAOYSA-N
XLogP7.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 57.77
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

3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 11178448
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 11305485
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 56668645
3-(4-Fluorophenyl)-6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
CID 11235451
4-(4-Fluorophenyl)-6-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)pyran-2-one
CID 11270052
6-(4-Ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
CID 11316419
6-(4-Ethoxyphenyl)-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyran-2-one
CID 11373853
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoic acid
CID 162623311
(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
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one
CID 73057054

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium (CID 169017029) is diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium is CC(C)(OC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium?
The InChIKey is SUVLCQPICBYCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3O3S/c1-28(2,22-15-17-23(18-16-22)34-29(30,31)32)35-27(33)21-13-19-26(20-14-21)36(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3/q+1.
What are the key properties of diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium?
diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium has a molecular weight of 509.57 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium is sourced from PubChem (CID 169017029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).