[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C24H25O3S+ — CID 5189428

IUPAC[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyFLVJCWKJUGNAFO-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.50
Rot. Bonds6

About [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 5189428) has the molecular formula C24H25O3S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID5189428
Molecular FormulaC24H25O3S+
Molecular Weight393.53 g/mol
Exact Mass393.15
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyFLVJCWKJUGNAFO-UHFFFAOYSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 5189428) is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is FLVJCWKJUGNAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1.
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 393.53 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 5189428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).