[3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate

C22H13ClO4S — CID 2310100

IUPAC[3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate
SMILESO=C(Oc1c(Sc2ccc(Cl)cc2)c(=O)oc2ccccc12)c1ccccc1
InChIInChI=1S/C22H13ClO4S/c23-15-10-12-16(13-11-15)28-20-19(27-21(24)14-6-2-1-3-7-14)17-8-4-5-9-18(17)26-22(20)25/h1-13H
InChIKeyUALOFRRFULPHES-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.82
Rot. Bonds4

About [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate

[3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate (PubChem CID 2310100) has the molecular formula C22H13ClO4S and a molecular weight of 408.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate
PubChem CID2310100
Molecular FormulaC22H13ClO4S
Molecular Weight408.86 g/mol
Exact Mass408.02
IUPAC Name[3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate
SMILESO=C(Oc1c(Sc2ccc(Cl)cc2)c(=O)oc2ccccc12)c1ccccc1
InChIInChI=1S/C22H13ClO4S/c23-15-10-12-16(13-11-15)28-20-19(27-21(24)14-6-2-1-3-7-14)17-8-4-5-9-18(17)26-22(20)25/h1-13H
InChIKeyUALOFRRFULPHES-UHFFFAOYSA-N
XLogP5.82
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxochromen-4-yl] benzoate?
The IUPAC name of [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate (CID 2310100) is [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate.
What is the SMILES notation for [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate?
The canonical SMILES for [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate is O=C(Oc1c(Sc2ccc(Cl)cc2)c(=O)oc2ccccc12)c1ccccc1.
What is the InChIKey of [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate?
The InChIKey is UALOFRRFULPHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClO4S/c23-15-10-12-16(13-11-15)28-20-19(27-21(24)14-6-2-1-3-7-14)17-8-4-5-9-18(17)26-22(20)25/h1-13H.
What are the key properties of [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate?
[3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate has a molecular weight of 408.86 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)sulfanyl-2-oxochromen-4-yl] benzoate is sourced from PubChem (CID 2310100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).