1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene

C12H2Br8O2S — CID 21329001

IUPAC1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Br)c(Br)c1Br)c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C12H2Br8O2S/c13-3-1-2-4(6(15)5(3)14)23(21,22)12-10(19)8(17)7(16)9(18)11(12)20/h1-2H
InChIKeyJRCKCSLSWARDTC-UHFFFAOYSA-N
MW849.44 g/mol
LogP8.62
Rot. Bonds2

About 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene

1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene (PubChem CID 21329001) has the molecular formula C12H2Br8O2S and a molecular weight of 849.44 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene
PubChem CID21329001
Molecular FormulaC12H2Br8O2S
Molecular Weight849.44 g/mol
Exact Mass841.32
IUPAC Name1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Br)c(Br)c1Br)c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C12H2Br8O2S/c13-3-1-2-4(6(15)5(3)14)23(21,22)12-10(19)8(17)7(16)9(18)11(12)20/h1-2H
InChIKeyJRCKCSLSWARDTC-UHFFFAOYSA-N
XLogP8.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.44
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene (CID 21329001) is 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene is O=S(=O)(c1ccc(Br)c(Br)c1Br)c1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene?
The InChIKey is JRCKCSLSWARDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br8O2S/c13-3-1-2-4(6(15)5(3)14)23(21,22)12-10(19)8(17)7(16)9(18)11(12)20/h1-2H.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene?
1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene has a molecular weight of 849.44 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)sulfonylbenzene is sourced from PubChem (CID 21329001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).