2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine

C21H15BrO2S — CID 71427811

IUPAC2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine
SMILESBrc1ccc(C2=CSc3cc(OCc4ccccc4)ccc3O2)cc1
InChIInChI=1S/C21H15BrO2S/c22-17-8-6-16(7-9-17)20-14-25-21-12-18(10-11-19(21)24-20)23-13-15-4-2-1-3-5-15/h1-12,14H,13H2
InChIKeyPVKAKMYBDNVLIZ-UHFFFAOYSA-N
MW411.32 g/mol
LogP6.51
Rot. Bonds4

About 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine

2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine (PubChem CID 71427811) has the molecular formula C21H15BrO2S and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine
PubChem CID71427811
Molecular FormulaC21H15BrO2S
Molecular Weight411.32 g/mol
Exact Mass410.00
IUPAC Name2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine
SMILESBrc1ccc(C2=CSc3cc(OCc4ccccc4)ccc3O2)cc1
InChIInChI=1S/C21H15BrO2S/c22-17-8-6-16(7-9-17)20-14-25-21-12-18(10-11-19(21)24-20)23-13-15-4-2-1-3-5-15/h1-12,14H,13H2
InChIKeyPVKAKMYBDNVLIZ-UHFFFAOYSA-N
XLogP6.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine?
The IUPAC name of 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine (CID 71427811) is 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine.
What is the SMILES notation for 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine?
The canonical SMILES for 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine is Brc1ccc(C2=CSc3cc(OCc4ccccc4)ccc3O2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine?
The InChIKey is PVKAKMYBDNVLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO2S/c22-17-8-6-16(7-9-17)20-14-25-21-12-18(10-11-19(21)24-20)23-13-15-4-2-1-3-5-15/h1-12,14H,13H2.
What are the key properties of 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine?
2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine has a molecular weight of 411.32 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-phenylmethoxy-1,4-benzoxathiine is sourced from PubChem (CID 71427811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).