2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one

C17H13ClO4S — CID 22906479

IUPAC2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(Sc3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C17H13ClO4S/c1-20-11-7-14(21-2)17-13(19)9-16(22-15(17)8-11)23-12-5-3-10(18)4-6-12/h3-9H,1-2H3
InChIKeyCOCIBGQFMINPIE-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.61
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one

2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one (PubChem CID 22906479) has the molecular formula C17H13ClO4S and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one
PubChem CID22906479
Molecular FormulaC17H13ClO4S
Molecular Weight348.81 g/mol
Exact Mass348.02
IUPAC Name2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(Sc3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C17H13ClO4S/c1-20-11-7-14(21-2)17-13(19)9-16(22-15(17)8-11)23-12-5-3-10(18)4-6-12/h3-9H,1-2H3
InChIKeyCOCIBGQFMINPIE-UHFFFAOYSA-N
XLogP4.61
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one (CID 22906479) is 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(Sc3ccc(Cl)cc3)oc2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one?
The InChIKey is COCIBGQFMINPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4S/c1-20-11-7-14(21-2)17-13(19)9-16(22-15(17)8-11)23-12-5-3-10(18)4-6-12/h3-9H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one?
2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one has a molecular weight of 348.81 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 22906479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).