1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene

C16H12Br6O2S — CID 22215090

IUPAC1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene
SMILESCc1c(Br)c(C)c(S(=O)(=O)c2c(C)c(Br)c(C)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C16H12Br6O2S/c1-5-9(17)7(3)15(13(21)11(5)19)25(23,24)16-8(4)10(18)6(2)12(20)14(16)22/h1-4H3
InChIKeySORUQDVUNQJAOU-UHFFFAOYSA-N
MW747.76 g/mol
LogP8.33
Rot. Bonds2

About 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene

1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene (PubChem CID 22215090) has the molecular formula C16H12Br6O2S and a molecular weight of 747.76 g/mol. Its IUPAC name is 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene
PubChem CID22215090
Molecular FormulaC16H12Br6O2S
Molecular Weight747.76 g/mol
Exact Mass741.57
IUPAC Name1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene
SMILESCc1c(Br)c(C)c(S(=O)(=O)c2c(C)c(Br)c(C)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C16H12Br6O2S/c1-5-9(17)7(3)15(13(21)11(5)19)25(23,24)16-8(4)10(18)6(2)12(20)14(16)22/h1-4H3
InChIKeySORUQDVUNQJAOU-UHFFFAOYSA-N
XLogP8.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.76
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene?
The IUPAC name of 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene (CID 22215090) is 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene?
The canonical SMILES for 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene is Cc1c(Br)c(C)c(S(=O)(=O)c2c(C)c(Br)c(C)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene?
The InChIKey is SORUQDVUNQJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br6O2S/c1-5-9(17)7(3)15(13(21)11(5)19)25(23,24)16-8(4)10(18)6(2)12(20)14(16)22/h1-4H3.
What are the key properties of 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene?
1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene has a molecular weight of 747.76 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tribromo-3,5-dimethyl-6-(2,3,5-tribromo-4,6-dimethylphenyl)sulfonylbenzene is sourced from PubChem (CID 22215090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).