3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine

C18H17ClF3NO5S2 — CID 118434238

IUPAC3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)COC(c2ncc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C18H17ClF3NO5S2/c1-17(30(26,27)12-5-3-4-11(6-12)18(20,21)22)8-15(28-10-17)16-14(19)7-13(9-23-16)29(2,24)25/h3-7,9,15H,8,10H2,1-2H3
InChIKeyMZJMVEFDCLHNTO-UHFFFAOYSA-N
MW483.92 g/mol
LogP3.85
Rot. Bonds4

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

3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine (PubChem CID 118434238) has the molecular formula C18H17ClF3NO5S2 and a molecular weight of 483.92 g/mol. Its IUPAC name is 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine
PubChem CID118434238
Molecular FormulaC18H17ClF3NO5S2
Molecular Weight483.92 g/mol
Exact Mass483.02
IUPAC Name3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)COC(c2ncc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C18H17ClF3NO5S2/c1-17(30(26,27)12-5-3-4-11(6-12)18(20,21)22)8-15(28-10-17)16-14(19)7-13(9-23-16)29(2,24)25/h3-7,9,15H,8,10H2,1-2H3
InChIKeyMZJMVEFDCLHNTO-UHFFFAOYSA-N
XLogP3.85
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine (CID 118434238) is 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)COC(c2ncc(S(C)(=O)=O)cc2Cl)C1.
What is the InChIKey of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine?
The InChIKey is MZJMVEFDCLHNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO5S2/c1-17(30(26,27)12-5-3-4-11(6-12)18(20,21)22)8-15(28-10-17)16-14(19)7-13(9-23-16)29(2,24)25/h3-7,9,15H,8,10H2,1-2H3.
What are the key properties of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine?
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine has a molecular weight of 483.92 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxolan-2-yl]pyridine is sourced from PubChem (CID 118434238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).