4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane

C12H14BrFO3S — CID 166287670

IUPAC4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1CCOCC1)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrFO3S/c13-11-2-1-10(14)7-12(11)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyQCQQSLWPJSDVPT-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.79
Rot. Bonds3

About 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane

4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane (PubChem CID 166287670) has the molecular formula C12H14BrFO3S and a molecular weight of 337.21 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane
PubChem CID166287670
Molecular FormulaC12H14BrFO3S
Molecular Weight337.21 g/mol
Exact Mass335.98
IUPAC Name4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane
SMILESO=S(=O)(CC1CCOCC1)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrFO3S/c13-11-2-1-10(14)7-12(11)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2
InChIKeyQCQQSLWPJSDVPT-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane (CID 166287670) is 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane is O=S(=O)(CC1CCOCC1)c1cc(F)ccc1Br.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane?
The InChIKey is QCQQSLWPJSDVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3S/c13-11-2-1-10(14)7-12(11)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane?
4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane has a molecular weight of 337.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)sulfonylmethyl]oxane is sourced from PubChem (CID 166287670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).