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

C17H15ClF3NO3S — CID 118434371

IUPAC5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Cl)cn2)C1
InChIInChI=1S/C17H15ClF3NO3S/c18-12-4-5-15(22-10-12)16-9-14(6-7-25-16)26(23,24)13-3-1-2-11(8-13)17(19,20)21/h1-5,8,10,14,16H,6-7,9H2
InChIKeyAWEJMLKCXMCXJO-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.45
Rot. Bonds3

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

5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434371) has the molecular formula C17H15ClF3NO3S and a molecular weight of 405.83 g/mol. Its IUPAC name is 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434371
Molecular FormulaC17H15ClF3NO3S
Molecular Weight405.83 g/mol
Exact Mass405.04
IUPAC Name5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Cl)cn2)C1
InChIInChI=1S/C17H15ClF3NO3S/c18-12-4-5-15(22-10-12)16-9-14(6-7-25-16)26(23,24)13-3-1-2-11(8-13)17(19,20)21/h1-5,8,10,14,16H,6-7,9H2
InChIKeyAWEJMLKCXMCXJO-UHFFFAOYSA-N
XLogP4.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434371) is 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Cl)cn2)C1.
What is the InChIKey of 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is AWEJMLKCXMCXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO3S/c18-12-4-5-15(22-10-12)16-9-14(6-7-25-16)26(23,24)13-3-1-2-11(8-13)17(19,20)21/h1-5,8,10,14,16H,6-7,9H2.
What are the key properties of 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 405.83 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).