5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

C17H14BrF4NO3S — CID 118434388

IUPAC5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ncc(Br)cc2F)C1
InChIInChI=1S/C17H14BrF4NO3S/c18-11-7-14(19)16(23-9-11)15-8-13(4-5-26-15)27(24,25)12-3-1-2-10(6-12)17(20,21)22/h1-3,6-7,9,13,15H,4-5,8H2
InChIKeyZDGMSALDOYLMGZ-UHFFFAOYSA-N
MW468.27 g/mol
LogP4.70
Rot. Bonds3

About 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434388) has the molecular formula C17H14BrF4NO3S and a molecular weight of 468.27 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434388
Molecular FormulaC17H14BrF4NO3S
Molecular Weight468.27 g/mol
Exact Mass466.98
IUPAC Name5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ncc(Br)cc2F)C1
InChIInChI=1S/C17H14BrF4NO3S/c18-11-7-14(19)16(23-9-11)15-8-13(4-5-26-15)27(24,25)12-3-1-2-10(6-12)17(20,21)22/h1-3,6-7,9,13,15H,4-5,8H2
InChIKeyZDGMSALDOYLMGZ-UHFFFAOYSA-N
XLogP4.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434388) is 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ncc(Br)cc2F)C1.
What is the InChIKey of 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is ZDGMSALDOYLMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF4NO3S/c18-11-7-14(19)16(23-9-11)15-8-13(4-5-26-15)27(24,25)12-3-1-2-10(6-12)17(20,21)22/h1-3,6-7,9,13,15H,4-5,8H2.
What are the key properties of 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 468.27 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).