2-phenoxyethyl 4-bromobenzenesulfonate

C14H13BrO4S — CID 139894259

IUPAC2-phenoxyethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCOc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrO4S/c15-12-6-8-14(9-7-12)20(16,17)19-11-10-18-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyDFZXUTCOFGTQPS-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.23
Rot. Bonds6

About 2-phenoxyethyl 4-bromobenzenesulfonate

2-phenoxyethyl 4-bromobenzenesulfonate (PubChem CID 139894259) has the molecular formula C14H13BrO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is 2-phenoxyethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2-phenoxyethyl 4-bromobenzenesulfonate
PubChem CID139894259
Molecular FormulaC14H13BrO4S
Molecular Weight357.23 g/mol
Exact Mass355.97
IUPAC Name2-phenoxyethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCOc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrO4S/c15-12-6-8-14(9-7-12)20(16,17)19-11-10-18-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyDFZXUTCOFGTQPS-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.23
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-phenoxyethyl 4-bromobenzenesulfonate?
The IUPAC name of 2-phenoxyethyl 4-bromobenzenesulfonate (CID 139894259) is 2-phenoxyethyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2-phenoxyethyl 4-bromobenzenesulfonate?
The canonical SMILES for 2-phenoxyethyl 4-bromobenzenesulfonate is O=S(=O)(OCCOc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-phenoxyethyl 4-bromobenzenesulfonate?
The InChIKey is DFZXUTCOFGTQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S/c15-12-6-8-14(9-7-12)20(16,17)19-11-10-18-13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 2-phenoxyethyl 4-bromobenzenesulfonate?
2-phenoxyethyl 4-bromobenzenesulfonate has a molecular weight of 357.23 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 139894259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).