[4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate

C11H15BrO5S — CID 163711205

IUPAC[4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate
SMILESCOCOc1cc(Br)c(C)cc1COS(C)(=O)=O
InChIInChI=1S/C11H15BrO5S/c1-8-4-9(6-17-18(3,13)14)11(5-10(8)12)16-7-15-2/h4-5H,6-7H2,1-3H3
InChIKeyKJJGUNZPBMCACW-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.22
Rot. Bonds6

About [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate

[4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate (PubChem CID 163711205) has the molecular formula C11H15BrO5S and a molecular weight of 339.21 g/mol. Its IUPAC name is [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate
PubChem CID163711205
Molecular FormulaC11H15BrO5S
Molecular Weight339.21 g/mol
Exact Mass337.98
IUPAC Name[4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate
SMILESCOCOc1cc(Br)c(C)cc1COS(C)(=O)=O
InChIInChI=1S/C11H15BrO5S/c1-8-4-9(6-17-18(3,13)14)11(5-10(8)12)16-7-15-2/h4-5H,6-7H2,1-3H3
InChIKeyKJJGUNZPBMCACW-UHFFFAOYSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate?
The IUPAC name of [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate (CID 163711205) is [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate.
What is the SMILES notation for [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate?
The canonical SMILES for [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate is COCOc1cc(Br)c(C)cc1COS(C)(=O)=O.
What is the InChIKey of [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate?
The InChIKey is KJJGUNZPBMCACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO5S/c1-8-4-9(6-17-18(3,13)14)11(5-10(8)12)16-7-15-2/h4-5H,6-7H2,1-3H3.
What are the key properties of [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate?
[4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate has a molecular weight of 339.21 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate is sourced from PubChem (CID 163711205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).