1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene

C24H21Br2FO2S2 — CID 69363759

IUPAC1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene
SMILESC=CS(=O)Cc1ccc(Br)cc1.O=S(/C=C/c1ccc(Br)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C15H12BrFOS.C9H9BrOS/c16-14-5-1-12(2-6-14)9-10-19(18)11-13-3-7-15(17)8-4-13;1-2-12(11)7-8-3-5-9(10)6-4-8/h1-10H,11H2;2-6H,1,7H2/b10-9+;
InChIKeyXSYAFPHLNBDXBS-RRABGKBLSA-N
MW584.37 g/mol
LogP7.35
Rot. Bonds7

About 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene

1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene (PubChem CID 69363759) has the molecular formula C24H21Br2FO2S2 and a molecular weight of 584.37 g/mol. Its IUPAC name is 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene
PubChem CID69363759
Molecular FormulaC24H21Br2FO2S2
Molecular Weight584.37 g/mol
Exact Mass581.93
IUPAC Name1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene
SMILESC=CS(=O)Cc1ccc(Br)cc1.O=S(/C=C/c1ccc(Br)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C15H12BrFOS.C9H9BrOS/c16-14-5-1-12(2-6-14)9-10-19(18)11-13-3-7-15(17)8-4-13;1-2-12(11)7-8-3-5-9(10)6-4-8/h1-10H,11H2;2-6H,1,7H2/b10-9+;
InChIKeyXSYAFPHLNBDXBS-RRABGKBLSA-N
XLogP7.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.37
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene?
The IUPAC name of 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene (CID 69363759) is 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene.
What is the SMILES notation for 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene?
The canonical SMILES for 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene is C=CS(=O)Cc1ccc(Br)cc1.O=S(/C=C/c1ccc(Br)cc1)Cc1ccc(F)cc1.
What is the InChIKey of 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene?
The InChIKey is XSYAFPHLNBDXBS-RRABGKBLSA-N. The full InChI is InChI=1S/C15H12BrFOS.C9H9BrOS/c16-14-5-1-12(2-6-14)9-10-19(18)11-13-3-7-15(17)8-4-13;1-2-12(11)7-8-3-5-9(10)6-4-8/h1-10H,11H2;2-6H,1,7H2/b10-9+;.
What are the key properties of 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene?
1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene has a molecular weight of 584.37 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(ethenylsulfinylmethyl)benzene;1-[[(E)-2-(4-bromophenyl)ethenyl]sulfinylmethyl]-4-fluorobenzene is sourced from PubChem (CID 69363759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).