2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone

C20H12Br2F2OS — CID 156635418

IUPAC2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)(F)c1cc(Br)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C20H12Br2F2OS/c21-14-6-9-16(10-7-14)26-18-11-8-15(22)12-17(18)20(23,24)19(25)13-4-2-1-3-5-13/h1-12H
InChIKeyBJXKDETTZULCDP-UHFFFAOYSA-N
MW498.19 g/mol
LogP7.34
Rot. Bonds5

About 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone

2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone (PubChem CID 156635418) has the molecular formula C20H12Br2F2OS and a molecular weight of 498.19 g/mol. Its IUPAC name is 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone.

Molecular Properties

Compound Name2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone
PubChem CID156635418
Molecular FormulaC20H12Br2F2OS
Molecular Weight498.19 g/mol
Exact Mass495.89
IUPAC Name2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)(F)c1cc(Br)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C20H12Br2F2OS/c21-14-6-9-16(10-7-14)26-18-11-8-15(22)12-17(18)20(23,24)19(25)13-4-2-1-3-5-13/h1-12H
InChIKeyBJXKDETTZULCDP-UHFFFAOYSA-N
XLogP7.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.19
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone?
The IUPAC name of 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone (CID 156635418) is 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone.
What is the SMILES notation for 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone?
The canonical SMILES for 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone is O=C(c1ccccc1)C(F)(F)c1cc(Br)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone?
The InChIKey is BJXKDETTZULCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2F2OS/c21-14-6-9-16(10-7-14)26-18-11-8-15(22)12-17(18)20(23,24)19(25)13-4-2-1-3-5-13/h1-12H.
What are the key properties of 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone?
2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone has a molecular weight of 498.19 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone is sourced from PubChem (CID 156635418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).