(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate

C14H12Br2O3S — CID 21210257

IUPAC(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)c2cc(Br)ccc2Br)c1
InChIInChI=1S/C14H12Br2O3S/c1-9-3-4-10(2)13(7-9)19-20(17,18)14-8-11(15)5-6-12(14)16/h3-8H,1-2H3
InChIKeyFQJNCADOIRONOD-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.60
Rot. Bonds3

About (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate

(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate (PubChem CID 21210257) has the molecular formula C14H12Br2O3S and a molecular weight of 420.12 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
PubChem CID21210257
Molecular FormulaC14H12Br2O3S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)c2cc(Br)ccc2Br)c1
InChIInChI=1S/C14H12Br2O3S/c1-9-3-4-10(2)13(7-9)19-20(17,18)14-8-11(15)5-6-12(14)16/h3-8H,1-2H3
InChIKeyFQJNCADOIRONOD-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate?
The IUPAC name of (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate (CID 21210257) is (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate.
What is the SMILES notation for (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate?
The canonical SMILES for (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate is Cc1ccc(C)c(OS(=O)(=O)c2cc(Br)ccc2Br)c1.
What is the InChIKey of (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate?
The InChIKey is FQJNCADOIRONOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O3S/c1-9-3-4-10(2)13(7-9)19-20(17,18)14-8-11(15)5-6-12(14)16/h3-8H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate?
(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate has a molecular weight of 420.12 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate is sourced from PubChem (CID 21210257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).