1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene

C20H17BrO2S — CID 22767119

IUPAC1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
SMILESCS(=O)(=O)c1ccc(C(Br)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H17BrO2S/c1-24(22,23)19-13-11-18(12-14-19)20(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-14,20H,1H3
InChIKeyREZVHLZNNPJURJ-UHFFFAOYSA-N
MW401.33 g/mol
LogP5.24
Rot. Bonds4

About 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene

1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene (PubChem CID 22767119) has the molecular formula C20H17BrO2S and a molecular weight of 401.33 g/mol. Its IUPAC name is 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
PubChem CID22767119
Molecular FormulaC20H17BrO2S
Molecular Weight401.33 g/mol
Exact Mass400.01
IUPAC Name1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
SMILESCS(=O)(=O)c1ccc(C(Br)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H17BrO2S/c1-24(22,23)19-13-11-18(12-14-19)20(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-14,20H,1H3
InChIKeyREZVHLZNNPJURJ-UHFFFAOYSA-N
XLogP5.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-bromo(phenyl)methyl]-4-ethylsulfonylbenzene
CID 93484609
cyclohexene;1-methylsulfonyl-4-phenylbenzene
CID 68567759
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
2-(4-methylsulfonylphenyl)-3-phenyl-1H-pyrrole
CID 57260118
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
[(4-methylsulfonylphenyl)-phenylmethyl]hydrazine
CID 105282883
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene?
The IUPAC name of 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene (CID 22767119) is 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene.
What is the SMILES notation for 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene?
The canonical SMILES for 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene is CS(=O)(=O)c1ccc(C(Br)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene?
The InChIKey is REZVHLZNNPJURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO2S/c1-24(22,23)19-13-11-18(12-14-19)20(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-14,20H,1H3.
What are the key properties of 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene?
1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene has a molecular weight of 401.33 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene is sourced from PubChem (CID 22767119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).