[1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate

C14H13BrFNO3S — CID 167422041

IUPAC[1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(Cc1ccccc1)c1ncc(Br)cc1F
InChIInChI=1S/C14H13BrFNO3S/c1-21(18,19)20-13(7-10-5-3-2-4-6-10)14-12(16)8-11(15)9-17-14/h2-6,8-9,13H,7H2,1H3
InChIKeyMJIFJMWMCUBQAL-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.24
Rot. Bonds5

About [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate

[1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate (PubChem CID 167422041) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate
PubChem CID167422041
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name[1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(Cc1ccccc1)c1ncc(Br)cc1F
InChIInChI=1S/C14H13BrFNO3S/c1-21(18,19)20-13(7-10-5-3-2-4-6-10)14-12(16)8-11(15)9-17-14/h2-6,8-9,13H,7H2,1H3
InChIKeyMJIFJMWMCUBQAL-UHFFFAOYSA-N
XLogP3.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate?
The IUPAC name of [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate (CID 167422041) is [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate.
What is the SMILES notation for [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate?
The canonical SMILES for [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate is CS(=O)(=O)OC(Cc1ccccc1)c1ncc(Br)cc1F.
What is the InChIKey of [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate?
The InChIKey is MJIFJMWMCUBQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c1-21(18,19)20-13(7-10-5-3-2-4-6-10)14-12(16)8-11(15)9-17-14/h2-6,8-9,13H,7H2,1H3.
What are the key properties of [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate?
[1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate has a molecular weight of 374.23 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylethyl] methanesulfonate is sourced from PubChem (CID 167422041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).