4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene

C20H17BrO3S — CID 170459918

IUPAC4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
SMILESCS(=O)(=O)c1ccc(-c2cc(Br)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C20H17BrO3S/c1-25(22,23)18-10-7-16(8-11-18)19-13-17(21)9-12-20(19)24-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyLCJRWIDXTAKNHD-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.10
Rot. Bonds5

About 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene

4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene (PubChem CID 170459918) has the molecular formula C20H17BrO3S and a molecular weight of 417.32 g/mol. Its IUPAC name is 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
PubChem CID170459918
Molecular FormulaC20H17BrO3S
Molecular Weight417.32 g/mol
Exact Mass416.01
IUPAC Name4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
SMILESCS(=O)(=O)c1ccc(-c2cc(Br)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C20H17BrO3S/c1-25(22,23)18-10-7-16(8-11-18)19-13-17(21)9-12-20(19)24-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyLCJRWIDXTAKNHD-UHFFFAOYSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
CID 169408826
2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
CID 82828789
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
ethanamine;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174428998
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
1-(4-bromophenyl)-2,3-difluoro-4-phenylmethoxybenzene
CID 54164319
5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile
CID 175686471
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenol
CID 170775302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene?
The IUPAC name of 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene (CID 170459918) is 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene.
What is the SMILES notation for 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene?
The canonical SMILES for 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene is CS(=O)(=O)c1ccc(-c2cc(Br)ccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene?
The InChIKey is LCJRWIDXTAKNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO3S/c1-25(22,23)18-10-7-16(8-11-18)19-13-17(21)9-12-20(19)24-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene?
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene has a molecular weight of 417.32 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene is sourced from PubChem (CID 170459918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).