(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate

C9H10BrFO3S — CID 122414232

IUPAC(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate
SMILESCc1cc(F)c(COS(C)(=O)=O)cc1Br
InChIInChI=1S/C9H10BrFO3S/c1-6-3-9(11)7(4-8(6)10)5-14-15(2,12)13/h3-4H,5H2,1-2H3
InChIKeyJDWDYSBMAPLARA-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.37
Rot. Bonds3

About (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate

(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate (PubChem CID 122414232) has the molecular formula C9H10BrFO3S and a molecular weight of 297.14 g/mol. Its IUPAC name is (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate
PubChem CID122414232
Molecular FormulaC9H10BrFO3S
Molecular Weight297.14 g/mol
Exact Mass295.95
IUPAC Name(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate
SMILESCc1cc(F)c(COS(C)(=O)=O)cc1Br
InChIInChI=1S/C9H10BrFO3S/c1-6-3-9(11)7(4-8(6)10)5-14-15(2,12)13/h3-4H,5H2,1-2H3
InChIKeyJDWDYSBMAPLARA-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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Related Compounds

(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
CID 87167412
[4-bromo-2-(methoxymethoxy)-5-methylphenyl]methyl methanesulfonate
CID 163711205
1-bromo-5-(chloromethyl)-4-fluoro-2-methylbenzene
CID 130090932
(3,4,5-trifluorophenyl)methyl methanesulfonate
CID 102620887
(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate
CID 130056284
(5-ethyl-2-fluorophenyl)methyl methanesulfonate
CID 130132959
(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate
CID 157078024
(2,3-difluorophenyl)methyl methanesulfonate
CID 102620759
1-(5-bromo-2-fluoro-4-methylphenyl)propan-2-ol
CID 117369420
(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate
CID 175563356
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
(4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate
CID 130153443

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate?
The IUPAC name of (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate (CID 122414232) is (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate is Cc1cc(F)c(COS(C)(=O)=O)cc1Br.
What is the InChIKey of (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate?
The InChIKey is JDWDYSBMAPLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO3S/c1-6-3-9(11)7(4-8(6)10)5-14-15(2,12)13/h3-4H,5H2,1-2H3.
What are the key properties of (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate?
(5-bromo-2-fluoro-4-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 (5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 122414232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).