8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one

C22H15FO4S — CID 153058788

IUPAC8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one
SMILESCOc1cc(O)c(Sc2cccc(F)c2)c2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C22H15FO4S/c1-26-19-12-17(25)22(28-15-9-5-8-14(23)10-15)21-20(19)16(24)11-18(27-21)13-6-3-2-4-7-13/h2-12,25H,1H3
InChIKeyVJANBVYYPDUJCK-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.46
Rot. Bonds4

About 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one

8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one (PubChem CID 153058788) has the molecular formula C22H15FO4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one
PubChem CID153058788
Molecular FormulaC22H15FO4S
Molecular Weight394.42 g/mol
Exact Mass394.07
IUPAC Name8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one
SMILESCOc1cc(O)c(Sc2cccc(F)c2)c2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C22H15FO4S/c1-26-19-12-17(25)22(28-15-9-5-8-14(23)10-15)21-20(19)16(24)11-18(27-21)13-6-3-2-4-7-13/h2-12,25H,1H3
InChIKeyVJANBVYYPDUJCK-UHFFFAOYSA-N
XLogP5.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one?
The IUPAC name of 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one (CID 153058788) is 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one.
What is the SMILES notation for 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one?
The canonical SMILES for 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one is COc1cc(O)c(Sc2cccc(F)c2)c2oc(-c3ccccc3)cc(=O)c12.
What is the InChIKey of 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one?
The InChIKey is VJANBVYYPDUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO4S/c1-26-19-12-17(25)22(28-15-9-5-8-14(23)10-15)21-20(19)16(24)11-18(27-21)13-6-3-2-4-7-13/h2-12,25H,1H3.
What are the key properties of 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one?
8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one has a molecular weight of 394.42 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)sulfanyl-7-hydroxy-5-methoxy-2-phenylchromen-4-one is sourced from PubChem (CID 153058788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).