(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate

C18H12BrClO4S — CID 30425853

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1Cl)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C18H12BrClO4S/c19-12-5-6-13-11(7-17(21)24-15(13)8-12)9-23-18(22)10-25-16-4-2-1-3-14(16)20/h1-8H,9-10H2
InChIKeyBYXBTSHMZOJNAF-UHFFFAOYSA-N
MW439.71 g/mol
LogP5.04
Rot. Bonds5

About (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate

(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate (PubChem CID 30425853) has the molecular formula C18H12BrClO4S and a molecular weight of 439.71 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
PubChem CID30425853
Molecular FormulaC18H12BrClO4S
Molecular Weight439.71 g/mol
Exact Mass437.93
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1Cl)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C18H12BrClO4S/c19-12-5-6-13-11(7-17(21)24-15(13)8-12)9-23-18(22)10-25-16-4-2-1-3-14(16)20/h1-8H,9-10H2
InChIKeyBYXBTSHMZOJNAF-UHFFFAOYSA-N
XLogP5.04
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 55.04
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 (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate (CID 30425853) is (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate is O=C(CSc1ccccc1Cl)OCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate?
The InChIKey is BYXBTSHMZOJNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClO4S/c19-12-5-6-13-11(7-17(21)24-15(13)8-12)9-23-18(22)10-25-16-4-2-1-3-14(16)20/h1-8H,9-10H2.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate?
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate has a molecular weight of 439.71 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 30425853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).