(4-bromo-3-fluorophenyl)methyl methanesulfonate

C8H8BrFO3S — CID 58522007

IUPAC(4-bromo-3-fluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(Br)c(F)c1
InChIInChI=1S/C8H8BrFO3S/c1-14(11,12)13-5-6-2-3-7(9)8(10)4-6/h2-4H,5H2,1H3
InChIKeyUPAZZSQNGYEFFA-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.06
Rot. Bonds3

About (4-bromo-3-fluorophenyl)methyl methanesulfonate

(4-bromo-3-fluorophenyl)methyl methanesulfonate (PubChem CID 58522007) has the molecular formula C8H8BrFO3S and a molecular weight of 283.12 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)methyl methanesulfonate
PubChem CID58522007
Molecular FormulaC8H8BrFO3S
Molecular Weight283.12 g/mol
Exact Mass281.94
IUPAC Name(4-bromo-3-fluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(Br)c(F)c1
InChIInChI=1S/C8H8BrFO3S/c1-14(11,12)13-5-6-2-3-7(9)8(10)4-6/h2-4H,5H2,1H3
InChIKeyUPAZZSQNGYEFFA-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.06
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 (4-bromo-3-fluorophenyl)methyl methanesulfonate?
The IUPAC name of (4-bromo-3-fluorophenyl)methyl methanesulfonate (CID 58522007) is (4-bromo-3-fluorophenyl)methyl methanesulfonate.
What is the SMILES notation for (4-bromo-3-fluorophenyl)methyl methanesulfonate?
The canonical SMILES for (4-bromo-3-fluorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(Br)c(F)c1.
What is the InChIKey of (4-bromo-3-fluorophenyl)methyl methanesulfonate?
The InChIKey is UPAZZSQNGYEFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO3S/c1-14(11,12)13-5-6-2-3-7(9)8(10)4-6/h2-4H,5H2,1H3.
What are the key properties of (4-bromo-3-fluorophenyl)methyl methanesulfonate?
(4-bromo-3-fluorophenyl)methyl methanesulfonate has a molecular weight of 283.12 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)methyl methanesulfonate is sourced from PubChem (CID 58522007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).