2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one

C19H11ClO3S — CID 155534820

IUPAC2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one
SMILESO=C1C=C(c2cccc(Cl)c2)S(=O)(=O)c2c1ccc1ccccc21
InChIInChI=1S/C19H11ClO3S/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)24(18,22)23/h1-11H
InChIKeyMPLMSQAXEVRMQO-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.50
Rot. Bonds1

About 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one

2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one (PubChem CID 155534820) has the molecular formula C19H11ClO3S and a molecular weight of 354.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one
PubChem CID155534820
Molecular FormulaC19H11ClO3S
Molecular Weight354.81 g/mol
Exact Mass354.01
IUPAC Name2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one
SMILESO=C1C=C(c2cccc(Cl)c2)S(=O)(=O)c2c1ccc1ccccc21
InChIInChI=1S/C19H11ClO3S/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)24(18,22)23/h1-11H
InChIKeyMPLMSQAXEVRMQO-UHFFFAOYSA-N
XLogP4.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one?
The IUPAC name of 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one (CID 155534820) is 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one.
What is the SMILES notation for 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one?
The canonical SMILES for 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one is O=C1C=C(c2cccc(Cl)c2)S(=O)(=O)c2c1ccc1ccccc21.
What is the InChIKey of 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one?
The InChIKey is MPLMSQAXEVRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO3S/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)24(18,22)23/h1-11H.
What are the key properties of 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one?
2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one has a molecular weight of 354.81 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,1-dioxobenzo[h]thiochromen-4-one is sourced from PubChem (CID 155534820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).