1-(4-bromophenyl)ethyl methanesulfonate

C9H11BrO3S — CID 22289856

IUPAC1-(4-bromophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO3S/c1-7(13-14(2,11)12)8-3-5-9(10)6-4-8/h3-7H,1-2H3
InChIKeyOQUPYOAXFBKGKK-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.49
Rot. Bonds3

About 1-(4-bromophenyl)ethyl methanesulfonate

1-(4-bromophenyl)ethyl methanesulfonate (PubChem CID 22289856) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(4-bromophenyl)ethyl methanesulfonate
PubChem CID22289856
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name1-(4-bromophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO3S/c1-7(13-14(2,11)12)8-3-5-9(10)6-4-8/h3-7H,1-2H3
InChIKeyOQUPYOAXFBKGKK-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.49
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 1-(4-bromophenyl)ethyl methanesulfonate?
The IUPAC name of 1-(4-bromophenyl)ethyl methanesulfonate (CID 22289856) is 1-(4-bromophenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(4-bromophenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(4-bromophenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)ethyl methanesulfonate?
The InChIKey is OQUPYOAXFBKGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-7(13-14(2,11)12)8-3-5-9(10)6-4-8/h3-7H,1-2H3.
What are the key properties of 1-(4-bromophenyl)ethyl methanesulfonate?
1-(4-bromophenyl)ethyl methanesulfonate has a molecular weight of 279.16 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethyl methanesulfonate is sourced from PubChem (CID 22289856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).