7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran

C25H21BrO3S2 — CID 139576261

IUPAC7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran
SMILESCS/C(=C\c1cccc(-c2ccccc2)c1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C25H21BrO3S2/c1-30-23(31(2)27)15-19-9-6-10-21(18-7-4-3-5-8-18)24(19)29-16-17-13-20-11-12-28-25(20)22(26)14-17/h3-15H,16H2,1-2H3/b23-15+
InChIKeyFFNRAGBXHJTLDI-HZHRSRAPSA-N
MW513.48 g/mol
LogP7.48
Rot. Bonds7

About 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran

7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran (PubChem CID 139576261) has the molecular formula C25H21BrO3S2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran.

Molecular Properties

Compound Name7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran
PubChem CID139576261
Molecular FormulaC25H21BrO3S2
Molecular Weight513.48 g/mol
Exact Mass512.01
IUPAC Name7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran
SMILESCS/C(=C\c1cccc(-c2ccccc2)c1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C25H21BrO3S2/c1-30-23(31(2)27)15-19-9-6-10-21(18-7-4-3-5-8-18)24(19)29-16-17-13-20-11-12-28-25(20)22(26)14-17/h3-15H,16H2,1-2H3/b23-15+
InChIKeyFFNRAGBXHJTLDI-HZHRSRAPSA-N
XLogP7.48
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran?
The IUPAC name of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran (CID 139576261) is 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran.
What is the SMILES notation for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran?
The canonical SMILES for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran is CS/C(=C\c1cccc(-c2ccccc2)c1OCc1cc(Br)c2occc2c1)S(C)=O.
What is the InChIKey of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran?
The InChIKey is FFNRAGBXHJTLDI-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21BrO3S2/c1-30-23(31(2)27)15-19-9-6-10-21(18-7-4-3-5-8-18)24(19)29-16-17-13-20-11-12-28-25(20)22(26)14-17/h3-15H,16H2,1-2H3/b23-15+.
What are the key properties of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran?
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran has a molecular weight of 513.48 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran is sourced from PubChem (CID 139576261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).