(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate

C15H15BrO3S — CID 52567574

IUPAC(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccc(C)cc2Br)c1
InChIInChI=1S/C15H15BrO3S/c1-10-4-5-15(14(16)9-10)20(17,18)19-13-7-11(2)6-12(3)8-13/h4-9H,1-3H3
InChIKeyFSVVBYAZFJGHFL-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.14
Rot. Bonds3

About (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate

(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate (PubChem CID 52567574) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate
PubChem CID52567574
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccc(C)cc2Br)c1
InChIInChI=1S/C15H15BrO3S/c1-10-4-5-15(14(16)9-10)20(17,18)19-13-7-11(2)6-12(3)8-13/h4-9H,1-3H3
InChIKeyFSVVBYAZFJGHFL-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate (CID 52567574) is (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate is Cc1cc(C)cc(OS(=O)(=O)c2ccc(C)cc2Br)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate?
The InChIKey is FSVVBYAZFJGHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-10-4-5-15(14(16)9-10)20(17,18)19-13-7-11(2)6-12(3)8-13/h4-9H,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate?
(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate has a molecular weight of 355.25 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate is sourced from PubChem (CID 52567574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).