[7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium

C23H18F2NO2S+ — CID 140853187

IUPAC[7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
SMILESCCNc1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C23H17F2NO2S/c1-2-26-18-8-3-15-13-22(23(27)28-21(15)14-18)29(19-9-4-16(24)5-10-19)20-11-6-17(25)7-12-20/h3-14H,2H2,1H3/p+1
InChIKeyVZARRTJNEMFVNF-UHFFFAOYSA-O
MW410.47 g/mol
LogP5.60
Rot. Bonds5

About [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium

[7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium (PubChem CID 140853187) has the molecular formula C23H18F2NO2S+ and a molecular weight of 410.47 g/mol. Its IUPAC name is [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
PubChem CID140853187
Molecular FormulaC23H18F2NO2S+
Molecular Weight410.47 g/mol
Exact Mass410.10
IUPAC Name[7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
SMILESCCNc1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C23H17F2NO2S/c1-2-26-18-8-3-15-13-22(23(27)28-21(15)14-18)29(19-9-4-16(24)5-10-19)20-11-6-17(25)7-12-20/h3-14H,2H2,1H3/p+1
InChIKeyVZARRTJNEMFVNF-UHFFFAOYSA-O
XLogP5.60
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
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 [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium (CID 140853187) is [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium is CCNc1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1.
What is the InChIKey of [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is VZARRTJNEMFVNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17F2NO2S/c1-2-26-18-8-3-15-13-22(23(27)28-21(15)14-18)29(19-9-4-16(24)5-10-19)20-11-6-17(25)7-12-20/h3-14H,2H2,1H3/p+1.
What are the key properties of [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
[7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 410.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 140853187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).