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

C25H22F2NO2S+ — CID 140853172

IUPAC[7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
SMILESCCN(CC)c1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C25H22F2NO2S/c1-3-28(4-2)20-10-5-17-15-24(25(29)30-23(17)16-20)31(21-11-6-18(26)7-12-21)22-13-8-19(27)9-14-22/h5-16H,3-4H2,1-2H3/q+1
InChIKeyKKNWYRJGZJBDQA-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.01
Rot. Bonds6

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

[7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium (PubChem CID 140853172) has the molecular formula C25H22F2NO2S+ and a molecular weight of 438.52 g/mol. Its IUPAC name is [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
PubChem CID140853172
Molecular FormulaC25H22F2NO2S+
Molecular Weight438.52 g/mol
Exact Mass438.13
IUPAC Name[7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
SMILESCCN(CC)c1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C25H22F2NO2S/c1-3-28(4-2)20-10-5-17-15-24(25(29)30-23(17)16-20)31(21-11-6-18(26)7-12-21)22-13-8-19(27)9-14-22/h5-16H,3-4H2,1-2H3/q+1
InChIKeyKKNWYRJGZJBDQA-UHFFFAOYSA-N
XLogP6.01
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.01
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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Related Compounds

4-Methyl-7-diethylaminocoumarin
CID 7050
7-Diethylaminocoumarin
CID 88598
Coumarin 35
CID 94523
3-[(4-chlorophenyl)sulfonyl]-7-(diethylamino)-2H-chromen-2-one
CID 360219
7-(diethylamino)-3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 360218
7-(Diethylamino)-3-[7-(diethylamino)-2-oxochromen-3-yl]chromen-2-one
CID 17255947
7-(Diethylamino)-3-phenyl-2H-chromen-2-one
CID 688943
2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(1-oxo-3-phenyl-2-propen-1-yl)-
CID 8180963
2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(1-oxo-3-phenyl-2-propenyl)-
CID 54500837
7-(Diethylamino)-6-(4-fluorophenyl)chromen-2-one
CID 56594346
7-(Diethylamino)-6-thiophen-2-ylchromen-2-one
CID 56594613
7-[Ethyl(propyl)amino]-4-methylchromen-2-one
CID 155169379

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium (CID 140853172) is [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium is CCN(CC)c1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1.
What is the InChIKey of [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is KKNWYRJGZJBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2NO2S/c1-3-28(4-2)20-10-5-17-15-24(25(29)30-23(17)16-20)31(21-11-6-18(26)7-12-21)22-13-8-19(27)9-14-22/h5-16H,3-4H2,1-2H3/q+1.
What are the key properties of [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
[7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 438.52 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 140853172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).