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

C19H19ClF3NO3S — CID 118445082

IUPAC3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCc1cccc(S(=O)(=O)C2(C)CCOC(c3ncc(C(F)(F)F)cc3Cl)C2)c1
InChIInChI=1S/C19H19ClF3NO3S/c1-12-4-3-5-14(8-12)28(25,26)18(2)6-7-27-16(10-18)17-15(20)9-13(11-24-17)19(21,22)23/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyGZHQOYXHMSAIMB-UHFFFAOYSA-N
MW433.88 g/mol
LogP5.15
Rot. Bonds3

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

3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 118445082) has the molecular formula C19H19ClF3NO3S and a molecular weight of 433.88 g/mol. Its IUPAC name is 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID118445082
Molecular FormulaC19H19ClF3NO3S
Molecular Weight433.88 g/mol
Exact Mass433.07
IUPAC Name3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
SMILESCc1cccc(S(=O)(=O)C2(C)CCOC(c3ncc(C(F)(F)F)cc3Cl)C2)c1
InChIInChI=1S/C19H19ClF3NO3S/c1-12-4-3-5-14(8-12)28(25,26)18(2)6-7-27-16(10-18)17-15(20)9-13(11-24-17)19(21,22)23/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyGZHQOYXHMSAIMB-UHFFFAOYSA-N
XLogP5.15
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine (CID 118445082) is 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is Cc1cccc(S(=O)(=O)C2(C)CCOC(c3ncc(C(F)(F)F)cc3Cl)C2)c1.
What is the InChIKey of 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is GZHQOYXHMSAIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO3S/c1-12-4-3-5-14(8-12)28(25,26)18(2)6-7-27-16(10-18)17-15(20)9-13(11-24-17)19(21,22)23/h3-5,8-9,11,16H,6-7,10H2,1-2H3.
What are the key properties of 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 433.88 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 118445082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).