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

C18H16BrClF3NO3S — CID 118434232

IUPAC5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(Br)cc2Cl)C1
InChIInChI=1S/C18H16BrClF3NO3S/c1-17(28(25,26)13-4-2-3-11(7-13)18(21,22)23)5-6-27-15(9-17)16-14(20)8-12(19)10-24-16/h2-4,7-8,10,15H,5-6,9H2,1H3
InChIKeyZRXBAJJWBWADQP-UHFFFAOYSA-N
MW498.75 g/mol
LogP5.60
Rot. Bonds3

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

5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434232) has the molecular formula C18H16BrClF3NO3S and a molecular weight of 498.75 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434232
Molecular FormulaC18H16BrClF3NO3S
Molecular Weight498.75 g/mol
Exact Mass496.97
IUPAC Name5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(Br)cc2Cl)C1
InChIInChI=1S/C18H16BrClF3NO3S/c1-17(28(25,26)13-4-2-3-11(7-13)18(21,22)23)5-6-27-15(9-17)16-14(20)8-12(19)10-24-16/h2-4,7-8,10,15H,5-6,9H2,1H3
InChIKeyZRXBAJJWBWADQP-UHFFFAOYSA-N
XLogP5.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434232) is 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(Br)cc2Cl)C1.
What is the InChIKey of 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is ZRXBAJJWBWADQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF3NO3S/c1-17(28(25,26)13-4-2-3-11(7-13)18(21,22)23)5-6-27-15(9-17)16-14(20)8-12(19)10-24-16/h2-4,7-8,10,15H,5-6,9H2,1H3.
What are the key properties of 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 498.75 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).