4-(4-chlorophenyl)phenoxathiine

C18H11ClOS — CID 118134295

IUPAC4-(4-chlorophenyl)phenoxathiine
SMILESClc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1
InChIInChI=1S/C18H11ClOS/c19-13-10-8-12(9-11-13)14-4-3-7-17-18(14)20-15-5-1-2-6-16(15)21-17/h1-11H
InChIKeyXHNWAOFETHHVGV-UHFFFAOYSA-N
MW310.81 g/mol
LogP6.26
Rot. Bonds1

About 4-(4-chlorophenyl)phenoxathiine

4-(4-chlorophenyl)phenoxathiine (PubChem CID 118134295) has the molecular formula C18H11ClOS and a molecular weight of 310.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)phenoxathiine.

Molecular Properties

Compound Name4-(4-chlorophenyl)phenoxathiine
PubChem CID118134295
Molecular FormulaC18H11ClOS
Molecular Weight310.81 g/mol
Exact Mass310.02
IUPAC Name4-(4-chlorophenyl)phenoxathiine
SMILESClc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1
InChIInChI=1S/C18H11ClOS/c19-13-10-8-12(9-11-13)14-4-3-7-17-18(14)20-15-5-1-2-6-16(15)21-17/h1-11H
InChIKeyXHNWAOFETHHVGV-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)phenoxathiine?
The IUPAC name of 4-(4-chlorophenyl)phenoxathiine (CID 118134295) is 4-(4-chlorophenyl)phenoxathiine.
What is the SMILES notation for 4-(4-chlorophenyl)phenoxathiine?
The canonical SMILES for 4-(4-chlorophenyl)phenoxathiine is Clc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1.
What is the InChIKey of 4-(4-chlorophenyl)phenoxathiine?
The InChIKey is XHNWAOFETHHVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClOS/c19-13-10-8-12(9-11-13)14-4-3-7-17-18(14)20-15-5-1-2-6-16(15)21-17/h1-11H.
What are the key properties of 4-(4-chlorophenyl)phenoxathiine?
4-(4-chlorophenyl)phenoxathiine has a molecular weight of 310.81 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)phenoxathiine is sourced from PubChem (CID 118134295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).