bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium

C28H20F5O3S+ — CID 169017070

IUPACbis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium
SMILESCC(C)(OC(=O)Oc1ccc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H20F5O3S/c1-28(2,17-3-5-18(29)6-4-17)36-27(34)35-23-7-9-24(10-8-23)37(25-13-19(30)11-20(31)14-25)26-15-21(32)12-22(33)16-26/h3-16H,1-2H3/q+1
InChIKeyWGCRDUZGHWOLEM-UHFFFAOYSA-N
MW531.52 g/mol
LogP7.93
Rot. Bonds6

About bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium

bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium (PubChem CID 169017070) has the molecular formula C28H20F5O3S+ and a molecular weight of 531.52 g/mol. Its IUPAC name is bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium.

Molecular Properties

Compound Namebis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium
PubChem CID169017070
Molecular FormulaC28H20F5O3S+
Molecular Weight531.52 g/mol
Exact Mass531.10
IUPAC Namebis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium
SMILESCC(C)(OC(=O)Oc1ccc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H20F5O3S/c1-28(2,17-3-5-18(29)6-4-17)36-27(34)35-23-7-9-24(10-8-23)37(25-13-19(30)11-20(31)14-25)26-15-21(32)12-22(33)16-26/h3-16H,1-2H3/q+1
InChIKeyWGCRDUZGHWOLEM-UHFFFAOYSA-N
XLogP7.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 161388357
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
1-(3,5-difluorophenyl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 64759777
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017848
[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate
CID 169017295

Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium?
The IUPAC name of bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium (CID 169017070) is bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium.
What is the SMILES notation for bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium?
The canonical SMILES for bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium is CC(C)(OC(=O)Oc1ccc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium?
The InChIKey is WGCRDUZGHWOLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5O3S/c1-28(2,17-3-5-18(29)6-4-17)36-27(34)35-23-7-9-24(10-8-23)37(25-13-19(30)11-20(31)14-25)26-15-21(32)12-22(33)16-26/h3-16H,1-2H3/q+1.
What are the key properties of bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium?
bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium has a molecular weight of 531.52 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium is sourced from PubChem (CID 169017070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).