(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate

C9H10BrFO3S — CID 130056284

IUPAC(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate
SMILESCc1ccc(F)c(COS(C)(=O)=O)c1Br
InChIInChI=1S/C9H10BrFO3S/c1-6-3-4-8(11)7(9(6)10)5-14-15(2,12)13/h3-4H,5H2,1-2H3
InChIKeyCAAAFILXSOGFDV-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.37
Rot. Bonds3

About (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate

(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate (PubChem CID 130056284) has the molecular formula C9H10BrFO3S and a molecular weight of 297.14 g/mol. Its IUPAC name is (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate
PubChem CID130056284
Molecular FormulaC9H10BrFO3S
Molecular Weight297.14 g/mol
Exact Mass295.95
IUPAC Name(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate
SMILESCc1ccc(F)c(COS(C)(=O)=O)c1Br
InChIInChI=1S/C9H10BrFO3S/c1-6-3-4-8(11)7(9(6)10)5-14-15(2,12)13/h3-4H,5H2,1-2H3
InChIKeyCAAAFILXSOGFDV-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.37
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-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate?
The IUPAC name of (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate (CID 130056284) is (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate is Cc1ccc(F)c(COS(C)(=O)=O)c1Br.
What is the InChIKey of (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate?
The InChIKey is CAAAFILXSOGFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO3S/c1-6-3-4-8(11)7(9(6)10)5-14-15(2,12)13/h3-4H,5H2,1-2H3.
What are the key properties of (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate?
(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate has a molecular weight of 297.14 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 130056284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).