bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium

C26H22F2NO2S+ — CID 140853170

IUPACbis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium
SMILESO=c1oc2cc(N3CCCCC3)ccc2cc1[S+](c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H22F2NO2S/c27-19-5-10-22(11-6-19)32(23-12-7-20(28)8-13-23)25-16-18-4-9-21(17-24(18)31-26(25)30)29-14-2-1-3-15-29/h4-13,16-17H,1-3,14-15H2/q+1
InChIKeyPHHZDECOQHRIGN-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.16
Rot. Bonds4

About bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium

bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium (PubChem CID 140853170) has the molecular formula C26H22F2NO2S+ and a molecular weight of 450.53 g/mol. Its IUPAC name is bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium.

Molecular Properties

Compound Namebis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium
PubChem CID140853170
Molecular FormulaC26H22F2NO2S+
Molecular Weight450.53 g/mol
Exact Mass450.13
IUPAC Namebis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium
SMILESO=c1oc2cc(N3CCCCC3)ccc2cc1[S+](c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H22F2NO2S/c27-19-5-10-22(11-6-19)32(23-12-7-20(28)8-13-23)25-16-18-4-9-21(17-24(18)31-26(25)30)29-14-2-1-3-15-29/h4-13,16-17H,1-3,14-15H2/q+1
InChIKeyPHHZDECOQHRIGN-UHFFFAOYSA-N
XLogP6.16
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.16
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': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium?
The IUPAC name of bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium (CID 140853170) is bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium.
What is the SMILES notation for bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium?
The canonical SMILES for bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium is O=c1oc2cc(N3CCCCC3)ccc2cc1[S+](c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium?
The InChIKey is PHHZDECOQHRIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2NO2S/c27-19-5-10-22(11-6-19)32(23-12-7-20(28)8-13-23)25-16-18-4-9-21(17-24(18)31-26(25)30)29-14-2-1-3-15-29/h4-13,16-17H,1-3,14-15H2/q+1.
What are the key properties of bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium?
bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium has a molecular weight of 450.53 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium is sourced from PubChem (CID 140853170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).