3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

C19H17ClF5NO4S — CID 118434209

IUPAC3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(CCOC(C1)C2=C(C=C(C=N2)OC(F)F)Cl)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F
InChIInChI=1S/C19H17ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3
InChIKeyYRDQNKOGQRRSRO-UHFFFAOYSA-N
MW485.90 g/mol
LogP4.70
Rot. Bonds5

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

3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434209) has the molecular formula C19H17ClF5NO4S and a molecular weight of 485.90 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434209
Molecular FormulaC19H17ClF5NO4S
Molecular Weight485.90 g/mol
Exact Mass485.05
IUPAC Name3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(CCOC(C1)C2=C(C=C(C=N2)OC(F)F)Cl)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F
InChIInChI=1S/C19H17ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3
InChIKeyYRDQNKOGQRRSRO-UHFFFAOYSA-N
XLogP4.70
TPSA73.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity719

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
CID 11430498
3-(2-Hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
CID 18797518
2-[[2-(3-Methylsulfonylphenyl)-5-(trifluoromethyl)-3-pyridinyl]oxy]ethanol
CID 18797535
3-(2-Methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
CID 18797555
2-(Difluoromethyl)-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917298
3-Methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-(trifluoromethyl)pyridine
CID 22917358
3-Allyloxy-2-[[(4-chlorophenyl)thio]-(2,5-difluorophenyl)methyl]pyridine
CID 23114632
2-{[(4-Chlorophenyl)sulfanyl](2,5-difluorophenyl)methyl}-3-methoxypyridine
CID 23114672
2-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-methoxypyridine
CID 23114769
tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 56960259
3-Fluoro-2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434197
2-(Difluoromethoxy)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434224

Frequently Asked Questions

What is the IUPAC name of 3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434209) is 3-chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(CCOC(C1)C2=C(C=C(C=N2)OC(F)F)Cl)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F.
What is the InChIKey of 3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is YRDQNKOGQRRSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3.
What are the key properties of 3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 485.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).