methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium

C15H11O3S+ — CID 162483928

IUPACmethylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
SMILESC=[O+]C(=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H11O3S/c1-18-15(17)14(16)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H2/q+1
InChIKeyQRPNOGMFIRBTDV-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.91
Rot. Bonds4

About methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium

methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium (PubChem CID 162483928) has the molecular formula C15H11O3S+ and a molecular weight of 271.32 g/mol. Its IUPAC name is methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium.

Molecular Properties

Compound Namemethylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
PubChem CID162483928
Molecular FormulaC15H11O3S+
Molecular Weight271.32 g/mol
Exact Mass271.04
IUPAC Namemethylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
SMILESC=[O+]C(=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H11O3S/c1-18-15(17)14(16)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H2/q+1
InChIKeyQRPNOGMFIRBTDV-UHFFFAOYSA-N
XLogP2.91
TPSA45.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.91
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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium?
The IUPAC name of methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium (CID 162483928) is methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium.
What is the SMILES notation for methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium?
The canonical SMILES for methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium is C=[O+]C(=O)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium?
The InChIKey is QRPNOGMFIRBTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11O3S/c1-18-15(17)14(16)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H2/q+1.
What are the key properties of methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium?
methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium has a molecular weight of 271.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium is sourced from PubChem (CID 162483928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).