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

C19H19ClF3NO5S2 — CID 118434262

IUPAC5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(Cl)cc2S(C)(=O)=O)C1
InChIInChI=1S/C19H19ClF3NO5S2/c1-18(31(27,28)14-5-3-4-12(8-14)19(21,22)23)6-7-29-15(10-18)17-16(30(2,25)26)9-13(20)11-24-17/h3-5,8-9,11,15H,6-7,10H2,1-2H3
InChIKeyUTLMYPJDCRPSMO-UHFFFAOYSA-N
MW497.94 g/mol
LogP4.24
Rot. Bonds4

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

5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434262) has the molecular formula C19H19ClF3NO5S2 and a molecular weight of 497.94 g/mol. Its IUPAC name is 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434262
Molecular FormulaC19H19ClF3NO5S2
Molecular Weight497.94 g/mol
Exact Mass497.03
IUPAC Name5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(Cl)cc2S(C)(=O)=O)C1
InChIInChI=1S/C19H19ClF3NO5S2/c1-18(31(27,28)14-5-3-4-12(8-14)19(21,22)23)6-7-29-15(10-18)17-16(30(2,25)26)9-13(20)11-24-17/h3-5,8-9,11,15H,6-7,10H2,1-2H3
InChIKeyUTLMYPJDCRPSMO-UHFFFAOYSA-N
XLogP4.24
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434262) is 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(Cl)cc2S(C)(=O)=O)C1.
What is the InChIKey of 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is UTLMYPJDCRPSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO5S2/c1-18(31(27,28)14-5-3-4-12(8-14)19(21,22)23)6-7-29-15(10-18)17-16(30(2,25)26)9-13(20)11-24-17/h3-5,8-9,11,15H,6-7,10H2,1-2H3.
What are the key properties of 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 497.94 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).