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

C19H17ClF5NO3S — CID 118434346

IUPAC3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)F)cc2Cl)C1
InChIInChI=1S/C19H17ClF5NO3S/c1-18(30(27,28)13-4-2-3-12(8-13)19(23,24)25)5-6-29-15(9-18)16-14(20)7-11(10-26-16)17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3
InChIKeyNXQIBDQEGNYOGF-UHFFFAOYSA-N
MW469.86 g/mol
LogP5.78
Rot. Bonds4

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

3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434346) has the molecular formula C19H17ClF5NO3S and a molecular weight of 469.86 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434346
Molecular FormulaC19H17ClF5NO3S
Molecular Weight469.86 g/mol
Exact Mass469.05
IUPAC Name3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)F)cc2Cl)C1
InChIInChI=1S/C19H17ClF5NO3S/c1-18(30(27,28)13-4-2-3-12(8-13)19(23,24)25)5-6-29-15(9-18)16-14(20)7-11(10-26-16)17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3
InChIKeyNXQIBDQEGNYOGF-UHFFFAOYSA-N
XLogP5.78
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.86
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434346) is 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C(F)F)cc2Cl)C1.
What is the InChIKey of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is NXQIBDQEGNYOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF5NO3S/c1-18(30(27,28)13-4-2-3-12(8-13)19(23,24)25)5-6-29-15(9-18)16-14(20)7-11(10-26-16)17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3.
What are the key properties of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 469.86 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).