[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium

C28H27O3S+ — CID 4112114

IUPAC[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C28H27O3S/c1-28(2,3)31-27(29)20-30-25-18-19-26(24-17-11-10-16-23(24)25)32(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-19H,20H2,1-3H3/q+1
InChIKeyFXJDCECTQUQZJG-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.66
Rot. Bonds6

About [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium

[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium (PubChem CID 4112114) has the molecular formula C28H27O3S+ and a molecular weight of 443.59 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium
PubChem CID4112114
Molecular FormulaC28H27O3S+
Molecular Weight443.59 g/mol
Exact Mass443.17
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C28H27O3S/c1-28(2,3)31-27(29)20-30-25-18-19-26(24-17-11-10-16-23(24)25)32(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-19H,20H2,1-3H3/q+1
InChIKeyFXJDCECTQUQZJG-UHFFFAOYSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.66
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]naphthalen-1-yl]-diphenylsulfanium?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium (CID 4112114) is [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium?
The InChIKey is FXJDCECTQUQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27O3S/c1-28(2,3)31-27(29)20-30-25-18-19-26(24-17-11-10-16-23(24)25)32(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-19H,20H2,1-3H3/q+1.
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium?
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium has a molecular weight of 443.59 g/mol, XLogP of 6.66, 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]naphthalen-1-yl]-diphenylsulfanium is sourced from PubChem (CID 4112114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).