[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium

C30H28FO3S+ — CID 169017415

IUPAC[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)OC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C30H28FO3S/c1-21-19-27(35(25-11-7-5-8-12-25)26-13-9-6-10-14-26)20-22(2)28(21)33-29(32)34-30(3,4)23-15-17-24(31)18-16-23/h5-20H,1-4H3/q+1
InChIKeyLYIVFVBRJWTBTL-UHFFFAOYSA-N
MW487.62 g/mol
LogP7.99
Rot. Bonds6

About [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 169017415) has the molecular formula C30H28FO3S+ and a molecular weight of 487.62 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID169017415
Molecular FormulaC30H28FO3S+
Molecular Weight487.62 g/mol
Exact Mass487.17
IUPAC Name[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)OC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C30H28FO3S/c1-21-19-27(35(25-11-7-5-8-12-25)26-13-9-6-10-14-26)20-22(2)28(21)33-29(32)34-30(3,4)23-15-17-24(31)18-16-23/h5-20H,1-4H3/q+1
InChIKeyLYIVFVBRJWTBTL-UHFFFAOYSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 57.99
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

bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
bis(3,5-difluorophenyl)-[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]phenyl]sulfanium
CID 169017070
tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium
CID 164717685
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[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
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
CID 140622341
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 169017415) is [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)OC(C)(C)c1ccc(F)cc1.
What is the InChIKey of [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is LYIVFVBRJWTBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FO3S/c1-21-19-27(35(25-11-7-5-8-12-25)26-13-9-6-10-14-26)20-22(2)28(21)33-29(32)34-30(3,4)23-15-17-24(31)18-16-23/h5-20H,1-4H3/q+1.
What are the key properties of [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 487.62 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).