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

C22H13ClF2O3S — CID 54707409

IUPAC3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C22H13ClF2O3S/c23-12-5-8-14(9-6-12)29-21(16-11-13(24)7-10-17(16)25)19-20(26)15-3-1-2-4-18(15)28-22(19)27/h1-11,21,26H
InChIKeyRVBKIYIATGTFAE-UHFFFAOYSA-N
MW430.86 g/mol
LogP6.31
Rot. Bonds4

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

3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 54707409) has the molecular formula C22H13ClF2O3S and a molecular weight of 430.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one
PubChem CID54707409
Molecular FormulaC22H13ClF2O3S
Molecular Weight430.86 g/mol
Exact Mass430.02
IUPAC Name3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C22H13ClF2O3S/c23-12-5-8-14(9-6-12)29-21(16-11-13(24)7-10-17(16)25)19-20(26)15-3-1-2-4-18(15)28-22(19)27/h1-11,21,26H
InChIKeyRVBKIYIATGTFAE-UHFFFAOYSA-N
XLogP6.31
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 ≤ 56.31
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-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one (CID 54707409) is 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is RVBKIYIATGTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2O3S/c23-12-5-8-14(9-6-12)29-21(16-11-13(24)7-10-17(16)25)19-20(26)15-3-1-2-4-18(15)28-22(19)27/h1-11,21,26H.
What are the key properties of 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one?
3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 430.86 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54707409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).