[4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium

C25H23O3S+ — CID 58372251

IUPAC[4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CC2CCC1O2
InChIInChI=1S/C25H23O3S/c26-25(23-17-19-13-16-24(23)27-19)28-18-11-14-22(15-12-18)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,14-15,19,23-24H,13,16-17H2/q+1
InChIKeyMURLAVVKLADUQF-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.25
Rot. Bonds5

About [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium

[4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium (PubChem CID 58372251) has the molecular formula C25H23O3S+ and a molecular weight of 403.52 g/mol. Its IUPAC name is [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium
PubChem CID58372251
Molecular FormulaC25H23O3S+
Molecular Weight403.52 g/mol
Exact Mass403.14
IUPAC Name[4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CC2CCC1O2
InChIInChI=1S/C25H23O3S/c26-25(23-17-19-13-16-24(23)27-19)28-18-11-14-22(15-12-18)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,14-15,19,23-24H,13,16-17H2/q+1
InChIKeyMURLAVVKLADUQF-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.25
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium (CID 58372251) is [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CC2CCC1O2.
What is the InChIKey of [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium?
The InChIKey is MURLAVVKLADUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O3S/c26-25(23-17-19-13-16-24(23)27-19)28-18-11-14-22(15-12-18)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,14-15,19,23-24H,13,16-17H2/q+1.
What are the key properties of [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium?
[4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium has a molecular weight of 403.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 58372251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).