2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene

C14H8Br2F4O2S — CID 141090955

IUPAC2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene
SMILESO=S(=O)(c1ccc(F)c(F)c1CBr)c1ccc(F)c(F)c1CBr
InChIInChI=1S/C14H8Br2F4O2S/c15-5-7-11(3-1-9(17)13(7)19)23(21,22)12-4-2-10(18)14(20)8(12)6-16/h1-4H,5-6H2
InChIKeyXOBIQYNRBVTKIH-UHFFFAOYSA-N
MW476.08 g/mol
LogP4.87
Rot. Bonds4

About 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene

2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene (PubChem CID 141090955) has the molecular formula C14H8Br2F4O2S and a molecular weight of 476.08 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene
PubChem CID141090955
Molecular FormulaC14H8Br2F4O2S
Molecular Weight476.08 g/mol
Exact Mass473.85
IUPAC Name2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene
SMILESO=S(=O)(c1ccc(F)c(F)c1CBr)c1ccc(F)c(F)c1CBr
InChIInChI=1S/C14H8Br2F4O2S/c15-5-7-11(3-1-9(17)13(7)19)23(21,22)12-4-2-10(18)14(20)8(12)6-16/h1-4H,5-6H2
InChIKeyXOBIQYNRBVTKIH-UHFFFAOYSA-N
XLogP4.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.08
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene?
The IUPAC name of 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene (CID 141090955) is 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene?
The canonical SMILES for 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene is O=S(=O)(c1ccc(F)c(F)c1CBr)c1ccc(F)c(F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene?
The InChIKey is XOBIQYNRBVTKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2F4O2S/c15-5-7-11(3-1-9(17)13(7)19)23(21,22)12-4-2-10(18)14(20)8(12)6-16/h1-4H,5-6H2.
What are the key properties of 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene?
2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene has a molecular weight of 476.08 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[2-(bromomethyl)-3,4-difluorophenyl]sulfonyl-3,4-difluorobenzene is sourced from PubChem (CID 141090955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).