3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one

C22H13ClF2O3S — CID 87929880

IUPAC3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Cc1cc(F)cc(Sc2ccc(Cl)cc2)c1F
InChIInChI=1S/C22H13ClF2O3S/c23-13-5-7-15(8-6-13)29-19-11-14(24)9-12(20(19)25)10-17-21(26)16-3-1-2-4-18(16)28-22(17)27/h1-9,11,26H,10H2
InChIKeyZHHFISZJSASBDB-UHFFFAOYSA-N
MW430.86 g/mol
LogP6.17
Rot. Bonds4

About 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one

3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one (PubChem CID 87929880) has the molecular formula C22H13ClF2O3S and a molecular weight of 430.86 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one
PubChem CID87929880
Molecular FormulaC22H13ClF2O3S
Molecular Weight430.86 g/mol
Exact Mass430.02
IUPAC Name3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Cc1cc(F)cc(Sc2ccc(Cl)cc2)c1F
InChIInChI=1S/C22H13ClF2O3S/c23-13-5-7-15(8-6-13)29-19-11-14(24)9-12(20(19)25)10-17-21(26)16-3-1-2-4-18(16)28-22(17)27/h1-9,11,26H,10H2
InChIKeyZHHFISZJSASBDB-UHFFFAOYSA-N
XLogP6.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.86
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one (CID 87929880) is 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1Cc1cc(F)cc(Sc2ccc(Cl)cc2)c1F.
What is the InChIKey of 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one?
The InChIKey is ZHHFISZJSASBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2O3S/c23-13-5-7-15(8-6-13)29-19-11-14(24)9-12(20(19)25)10-17-21(26)16-3-1-2-4-18(16)28-22(17)27/h1-9,11,26H,10H2.
What are the key properties of 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one?
3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one has a molecular weight of 430.86 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)sulfanyl-2,5-difluorophenyl]methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 87929880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).