[3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate

C19H13ClO5S — CID 25188461

IUPAC[3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C19H13ClO5S/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(18(22)25-17)19(23)26-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3
InChIKeyOCKKREONNIVCKB-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.44
Rot. Bonds4

About [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate

[3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate (PubChem CID 25188461) has the molecular formula C19H13ClO5S and a molecular weight of 388.83 g/mol. Its IUPAC name is [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
PubChem CID25188461
Molecular FormulaC19H13ClO5S
Molecular Weight388.83 g/mol
Exact Mass388.02
IUPAC Name[3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C19H13ClO5S/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(18(22)25-17)19(23)26-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3
InChIKeyOCKKREONNIVCKB-UHFFFAOYSA-N
XLogP4.44
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
The IUPAC name of [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate (CID 25188461) is [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate.
What is the SMILES notation for [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
The canonical SMILES for [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate is CC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Cl)c3)cc2c1.
What is the InChIKey of [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
The InChIKey is OCKKREONNIVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO5S/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(18(22)25-17)19(23)26-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3.
What are the key properties of [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
[3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate has a molecular weight of 388.83 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate is sourced from PubChem (CID 25188461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).