2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate

C15H15BrO3S — CID 14606696

IUPAC2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrO3S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9H,10-11H2,1H3
InChIKeyVOZBIRPGWMZHFK-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.71
Rot. Bonds5

About 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate

2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 14606696) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate
PubChem CID14606696
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrO3S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9H,10-11H2,1H3
InChIKeyVOZBIRPGWMZHFK-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.71
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-(4-bromophenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate (CID 14606696) is 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is VOZBIRPGWMZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate?
2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 355.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14606696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).