7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane

C26H30BrF3O3S2 — CID 146237096

IUPAC7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
SMILESCCCCCC.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C20H16BrF3O3S2.C6H14/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;1-3-5-6-4-2/h3-10H,11H2,1-2H3;3-6H2,1-2H3/b18-9+;
InChIKeyRKHVHDWBOGLOKF-WUBZALIBSA-N
MW591.56 g/mol
LogP9.42
Rot. Bonds9

About 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane

7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane (PubChem CID 146237096) has the molecular formula C26H30BrF3O3S2 and a molecular weight of 591.56 g/mol. Its IUPAC name is 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane.

Molecular Properties

Compound Name7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
PubChem CID146237096
Molecular FormulaC26H30BrF3O3S2
Molecular Weight591.56 g/mol
Exact Mass590.08
IUPAC Name7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
SMILESCCCCCC.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C20H16BrF3O3S2.C6H14/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;1-3-5-6-4-2/h3-10H,11H2,1-2H3;3-6H2,1-2H3/b18-9+;
InChIKeyRKHVHDWBOGLOKF-WUBZALIBSA-N
XLogP9.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
The IUPAC name of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane (CID 146237096) is 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane.
What is the SMILES notation for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
The canonical SMILES for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane is CCCCCC.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O.
What is the InChIKey of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
The InChIKey is RKHVHDWBOGLOKF-WUBZALIBSA-N. The full InChI is InChI=1S/C20H16BrF3O3S2.C6H14/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;1-3-5-6-4-2/h3-10H,11H2,1-2H3;3-6H2,1-2H3/b18-9+;.
What are the key properties of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane has a molecular weight of 591.56 g/mol, XLogP of 9.42, 9 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]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane is sourced from PubChem (CID 146237096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).