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

C17H15BrClF2NO4S — CID 118434235

IUPAC5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(OC(F)F)c1)C1CCOC(c2ncc(Br)cc2Cl)C1
InChIInChI=1S/C17H15BrClF2NO4S/c18-10-6-14(19)16(22-9-10)15-8-13(4-5-25-15)27(23,24)12-3-1-2-11(7-12)26-17(20)21/h1-3,6-7,9,13,15,17H,4-5,8H2
InChIKeyKAZDVXPDGSAYFI-UHFFFAOYSA-N
MW482.73 g/mol
LogP4.79
Rot. Bonds5

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

5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434235) has the molecular formula C17H15BrClF2NO4S and a molecular weight of 482.73 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434235
Molecular FormulaC17H15BrClF2NO4S
Molecular Weight482.73 g/mol
Exact Mass480.96
IUPAC Name5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(OC(F)F)c1)C1CCOC(c2ncc(Br)cc2Cl)C1
InChIInChI=1S/C17H15BrClF2NO4S/c18-10-6-14(19)16(22-9-10)15-8-13(4-5-25-15)27(23,24)12-3-1-2-11(7-12)26-17(20)21/h1-3,6-7,9,13,15,17H,4-5,8H2
InChIKeyKAZDVXPDGSAYFI-UHFFFAOYSA-N
XLogP4.79
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.73
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434235) is 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine is O=S(=O)(c1cccc(OC(F)F)c1)C1CCOC(c2ncc(Br)cc2Cl)C1.
What is the InChIKey of 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is KAZDVXPDGSAYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF2NO4S/c18-10-6-14(19)16(22-9-10)15-8-13(4-5-25-15)27(23,24)12-3-1-2-11(7-12)26-17(20)21/h1-3,6-7,9,13,15,17H,4-5,8H2.
What are the key properties of 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 482.73 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).