2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate

C15H15BrO4S — CID 91800337

IUPAC2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrO4S/c1-12-2-8-15(9-3-12)21(17,18)20-11-10-19-14-6-4-13(16)5-7-14/h2-9H,10-11H2,1H3
InChIKeyLIGLEAWKEMUFRF-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.54
Rot. Bonds6

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

2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 91800337) has the molecular formula C15H15BrO4S and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate
PubChem CID91800337
Molecular FormulaC15H15BrO4S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrO4S/c1-12-2-8-15(9-3-12)21(17,18)20-11-10-19-14-6-4-13(16)5-7-14/h2-9H,10-11H2,1H3
InChIKeyLIGLEAWKEMUFRF-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate (CID 91800337) is 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is LIGLEAWKEMUFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S/c1-12-2-8-15(9-3-12)21(17,18)20-11-10-19-14-6-4-13(16)5-7-14/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate?
2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 371.25 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91800337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).