1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene

C15H13Br2ClO2S — CID 81474086

IUPAC1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1Br
InChIInChI=1S/C15H13Br2ClO2S/c1-9-6-14(17)12(8-13(9)16)15(18)10-4-3-5-11(7-10)21(2,19)20/h3-8,15H,1-2H3
InChIKeyJFXIYIHHXWKCNL-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.25
Rot. Bonds3

About 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene (PubChem CID 81474086) has the molecular formula C15H13Br2ClO2S and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
PubChem CID81474086
Molecular FormulaC15H13Br2ClO2S
Molecular Weight452.60 g/mol
Exact Mass449.87
IUPAC Name1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1Br
InChIInChI=1S/C15H13Br2ClO2S/c1-9-6-14(17)12(8-13(9)16)15(18)10-4-3-5-11(7-10)21(2,19)20/h3-8,15H,1-2H3
InChIKeyJFXIYIHHXWKCNL-UHFFFAOYSA-N
XLogP5.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.25
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

1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
CID 81472849
2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 61085021
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
CID 61082520
3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 102836321
1,4-dibromo-2-[(4-bromo-3-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
CID 81474189

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene (CID 81474086) is 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Cl)c2cccc(S(C)(=O)=O)c2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene?
The InChIKey is JFXIYIHHXWKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO2S/c1-9-6-14(17)12(8-13(9)16)15(18)10-4-3-5-11(7-10)21(2,19)20/h3-8,15H,1-2H3.
What are the key properties of 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene has a molecular weight of 452.60 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81474086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).