2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene

C14H11Br2ClO2S — CID 141073650

IUPAC2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)Cc2cc(Cl)ccc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2ClO2S/c1-9-2-5-14(13(16)6-9)20(18,19)8-10-7-11(17)3-4-12(10)15/h2-7H,8H2,1H3
InChIKeyZQXWDFYRSWDXOC-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.15
Rot. Bonds3

About 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene

2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene (PubChem CID 141073650) has the molecular formula C14H11Br2ClO2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene
PubChem CID141073650
Molecular FormulaC14H11Br2ClO2S
Molecular Weight438.57 g/mol
Exact Mass435.85
IUPAC Name2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)Cc2cc(Cl)ccc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2ClO2S/c1-9-2-5-14(13(16)6-9)20(18,19)8-10-7-11(17)3-4-12(10)15/h2-7H,8H2,1H3
InChIKeyZQXWDFYRSWDXOC-UHFFFAOYSA-N
XLogP5.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene?
The IUPAC name of 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene (CID 141073650) is 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)Cc2cc(Cl)ccc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene?
The InChIKey is ZQXWDFYRSWDXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClO2S/c1-9-2-5-14(13(16)6-9)20(18,19)8-10-7-11(17)3-4-12(10)15/h2-7H,8H2,1H3.
What are the key properties of 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene?
2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene has a molecular weight of 438.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-bromo-5-chlorophenyl)methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 141073650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).