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

C18H14ClF6NO3S — CID 118434231

IUPAC3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C18H14ClF6NO3S/c19-14-7-11(18(23,24)25)9-26-16(14)15-8-13(4-5-29-15)30(27,28)12-3-1-2-10(6-12)17(20,21)22/h1-3,6-7,9,13,15H,4-5,8H2
InChIKeyYVQFCWWGQIVVQF-UHFFFAOYSA-N
MW473.82 g/mol
LogP5.47
Rot. Bonds3

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

3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434231) has the molecular formula C18H14ClF6NO3S and a molecular weight of 473.82 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434231
Molecular FormulaC18H14ClF6NO3S
Molecular Weight473.82 g/mol
Exact Mass473.03
IUPAC Name3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C18H14ClF6NO3S/c19-14-7-11(18(23,24)25)9-26-16(14)15-8-13(4-5-29-15)30(27,28)12-3-1-2-10(6-12)17(20,21)22/h1-3,6-7,9,13,15H,4-5,8H2
InChIKeyYVQFCWWGQIVVQF-UHFFFAOYSA-N
XLogP5.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434231) is 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is YVQFCWWGQIVVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6NO3S/c19-14-7-11(18(23,24)25)9-26-16(14)15-8-13(4-5-29-15)30(27,28)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 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 473.82 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).