2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene

C15H14Br2O2S — CID 141073658

IUPAC2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C)c2Br)c(Br)c1
InChIInChI=1S/C15H14Br2O2S/c1-10-6-7-14(13(16)8-10)20(18,19)9-12-5-3-4-11(2)15(12)17/h3-8H,9H2,1-2H3
InChIKeyPPLFFOXPTAFGOB-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.80
Rot. Bonds3

About 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene

2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene (PubChem CID 141073658) has the molecular formula C15H14Br2O2S and a molecular weight of 418.15 g/mol. Its IUPAC name is 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene
PubChem CID141073658
Molecular FormulaC15H14Br2O2S
Molecular Weight418.15 g/mol
Exact Mass415.91
IUPAC Name2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C)c2Br)c(Br)c1
InChIInChI=1S/C15H14Br2O2S/c1-10-6-7-14(13(16)8-10)20(18,19)9-12-5-3-4-11(2)15(12)17/h3-8H,9H2,1-2H3
InChIKeyPPLFFOXPTAFGOB-UHFFFAOYSA-N
XLogP4.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.80
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-4-methylphenyl)sulfonylmethyl]-3-methylbenzene?
The IUPAC name of 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene (CID 141073658) is 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene?
The canonical SMILES for 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene is Cc1ccc(S(=O)(=O)Cc2cccc(C)c2Br)c(Br)c1.
What is the InChIKey of 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene?
The InChIKey is PPLFFOXPTAFGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O2S/c1-10-6-7-14(13(16)8-10)20(18,19)9-12-5-3-4-11(2)15(12)17/h3-8H,9H2,1-2H3.
What are the key properties of 2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene?
2-bromo-1-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-methylbenzene has a molecular weight of 418.15 g/mol, XLogP of 4.80, 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-4-methylphenyl)sulfonylmethyl]-3-methylbenzene is sourced from PubChem (CID 141073658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).