(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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Related Compounds

(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate
CID 171326023
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 27664128
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
CID 60609679
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
[4-methyl-2-[(Z)-[(E)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 135682619
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate
CID 25178275
2-methylpropyl 2,5-dibromobenzenesulfonate
CID 87077272
(5-methyl-2-propan-2-ylphenyl) 5-bromo-2-chloropyridine-3-sulfonate
CID 55907034
2-bromo-5-methylbenzenesulfonyl chloride
CID 15155338

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).