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

C14H11Br2ClO2S — CID 141073647

IUPAC1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene
SMILESCc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2ClO2S/c1-9-5-6-14(12(16)7-9)20(18,19)8-10-11(15)3-2-4-13(10)17/h2-7H,8H2,1H3
InChIKeyIANZJYOUTKLOHY-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.15
Rot. Bonds3

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

1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene (PubChem CID 141073647) has the molecular formula C14H11Br2ClO2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene
PubChem CID141073647
Molecular FormulaC14H11Br2ClO2S
Molecular Weight438.57 g/mol
Exact Mass435.85
IUPAC Name1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene
SMILESCc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2ClO2S/c1-9-5-6-14(12(16)7-9)20(18,19)8-10-11(15)3-2-4-13(10)17/h2-7H,8H2,1H3
InChIKeyIANZJYOUTKLOHY-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 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene?
The IUPAC name of 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene (CID 141073647) is 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene.
What is the SMILES notation for 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene?
The canonical SMILES for 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene is Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Br)c(Br)c1.
What is the InChIKey of 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene?
The InChIKey is IANZJYOUTKLOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClO2S/c1-9-5-6-14(12(16)7-9)20(18,19)8-10-11(15)3-2-4-13(10)17/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene?
1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene 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 1-bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene is sourced from PubChem (CID 141073647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).