3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one

C16H11ClO3S — CID 154715181

IUPAC3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(Sc3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C16H11ClO3S/c1-19-11-4-7-13-14(8-11)20-9-15(16(13)18)21-12-5-2-10(17)3-6-12/h2-9H,1H3
InChIKeyFRIZWDULLFKFRO-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.61
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one

3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one (PubChem CID 154715181) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one
PubChem CID154715181
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(Sc3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C16H11ClO3S/c1-19-11-4-7-13-14(8-11)20-9-15(16(13)18)21-12-5-2-10(17)3-6-12/h2-9H,1H3
InChIKeyFRIZWDULLFKFRO-UHFFFAOYSA-N
XLogP4.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one (CID 154715181) is 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one is COc1ccc2c(=O)c(Sc3ccc(Cl)cc3)coc2c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one?
The InChIKey is FRIZWDULLFKFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c1-19-11-4-7-13-14(8-11)20-9-15(16(13)18)21-12-5-2-10(17)3-6-12/h2-9H,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one?
3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one has a molecular weight of 318.78 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one is sourced from PubChem (CID 154715181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).