[4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium

C23H21O3S+ — CID 59379030

IUPAC[4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium
SMILESO=C1OCCCC1Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21O3S/c24-23-22(12-7-17-25-23)26-18-13-15-21(16-14-18)27(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,22H,7,12,17H2/q+1
InChIKeyPNSGZQXHSVTIBO-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.87
Rot. Bonds5

About [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium

[4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium (PubChem CID 59379030) has the molecular formula C23H21O3S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium
PubChem CID59379030
Molecular FormulaC23H21O3S+
Molecular Weight377.49 g/mol
Exact Mass377.12
IUPAC Name[4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium
SMILESO=C1OCCCC1Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21O3S/c24-23-22(12-7-17-25-23)26-18-13-15-21(16-14-18)27(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,22H,7,12,17H2/q+1
InChIKeyPNSGZQXHSVTIBO-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.87
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-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium (CID 59379030) is [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium is O=C1OCCCC1Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium?
The InChIKey is PNSGZQXHSVTIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O3S/c24-23-22(12-7-17-25-23)26-18-13-15-21(16-14-18)27(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,22H,7,12,17H2/q+1.
What are the key properties of [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium?
[4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium has a molecular weight of 377.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxooxan-3-yl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 59379030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).