4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one

C27H16F2O2S — CID 23370162

IUPAC4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(Sc3cc(F)cc(-c4ccccc4)c3)cc2o1
InChIInChI=1S/C27H16F2O2S/c28-20-8-6-18(7-9-20)25-16-27(30)31-26-15-22(10-11-24(25)26)32-23-13-19(12-21(29)14-23)17-4-2-1-3-5-17/h1-16H
InChIKeyIEMYDTARSZAFAP-UHFFFAOYSA-N
MW442.49 g/mol
LogP7.56
Rot. Bonds4

About 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one

4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one (PubChem CID 23370162) has the molecular formula C27H16F2O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one
PubChem CID23370162
Molecular FormulaC27H16F2O2S
Molecular Weight442.49 g/mol
Exact Mass442.08
IUPAC Name4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(Sc3cc(F)cc(-c4ccccc4)c3)cc2o1
InChIInChI=1S/C27H16F2O2S/c28-20-8-6-18(7-9-20)25-16-27(30)31-26-15-22(10-11-24(25)26)32-23-13-19(12-21(29)14-23)17-4-2-1-3-5-17/h1-16H
InChIKeyIEMYDTARSZAFAP-UHFFFAOYSA-N
XLogP7.56
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one?
The IUPAC name of 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one (CID 23370162) is 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one is O=c1cc(-c2ccc(F)cc2)c2ccc(Sc3cc(F)cc(-c4ccccc4)c3)cc2o1.
What is the InChIKey of 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one?
The InChIKey is IEMYDTARSZAFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F2O2S/c28-20-8-6-18(7-9-20)25-16-27(30)31-26-15-22(10-11-24(25)26)32-23-13-19(12-21(29)14-23)17-4-2-1-3-5-17/h1-16H.
What are the key properties of 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one?
4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one has a molecular weight of 442.49 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 23370162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).