(4-bromo-3,5-difluorophenyl)methyl methanesulfonate

C8H7BrF2O3S — CID 87167412

IUPAC(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C8H7BrF2O3S/c1-15(12,13)14-4-5-2-6(10)8(9)7(11)3-5/h2-3H,4H2,1H3
InChIKeyIJWQKIHZGWTMGA-UHFFFAOYSA-N
MW301.11 g/mol
LogP2.20
Rot. Bonds3

About (4-bromo-3,5-difluorophenyl)methyl methanesulfonate

(4-bromo-3,5-difluorophenyl)methyl methanesulfonate (PubChem CID 87167412) has the molecular formula C8H7BrF2O3S and a molecular weight of 301.11 g/mol. Its IUPAC name is (4-bromo-3,5-difluorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
PubChem CID87167412
Molecular FormulaC8H7BrF2O3S
Molecular Weight301.11 g/mol
Exact Mass299.93
IUPAC Name(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C8H7BrF2O3S/c1-15(12,13)14-4-5-2-6(10)8(9)7(11)3-5/h2-3H,4H2,1H3
InChIKeyIJWQKIHZGWTMGA-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-3,5-difluorophenyl)methyl methanesulfonate?
The IUPAC name of (4-bromo-3,5-difluorophenyl)methyl methanesulfonate (CID 87167412) is (4-bromo-3,5-difluorophenyl)methyl methanesulfonate.
What is the SMILES notation for (4-bromo-3,5-difluorophenyl)methyl methanesulfonate?
The canonical SMILES for (4-bromo-3,5-difluorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(F)c(Br)c(F)c1.
What is the InChIKey of (4-bromo-3,5-difluorophenyl)methyl methanesulfonate?
The InChIKey is IJWQKIHZGWTMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O3S/c1-15(12,13)14-4-5-2-6(10)8(9)7(11)3-5/h2-3H,4H2,1H3.
What are the key properties of (4-bromo-3,5-difluorophenyl)methyl methanesulfonate?
(4-bromo-3,5-difluorophenyl)methyl methanesulfonate has a molecular weight of 301.11 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-difluorophenyl)methyl methanesulfonate is sourced from PubChem (CID 87167412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).