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

C20H22F3NO7S3 — CID 118434230

IUPAC2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H22F3NO7S3/c1-19(34(29,30)15-6-4-5-14(10-15)32(2,25)26)7-8-31-16(11-19)18-17(33(3,27)28)9-13(12-24-18)20(21,22)23/h4-6,9-10,12,16H,7-8,11H2,1-3H3
InChIKeyWYOQUSZIYUHMKJ-UHFFFAOYSA-N
MW541.59 g/mol
LogP2.99
Rot. Bonds5

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

2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine (PubChem CID 118434230) has the molecular formula C20H22F3NO7S3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
PubChem CID118434230
Molecular FormulaC20H22F3NO7S3
Molecular Weight541.59 g/mol
Exact Mass541.05
IUPAC Name2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H22F3NO7S3/c1-19(34(29,30)15-6-4-5-14(10-15)32(2,25)26)7-8-31-16(11-19)18-17(33(3,27)28)9-13(12-24-18)20(21,22)23/h4-6,9-10,12,16H,7-8,11H2,1-3H3
InChIKeyWYOQUSZIYUHMKJ-UHFFFAOYSA-N
XLogP2.99
TPSA124.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine (CID 118434230) is 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine is CC1(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1.
What is the InChIKey of 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
The InChIKey is WYOQUSZIYUHMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO7S3/c1-19(34(29,30)15-6-4-5-14(10-15)32(2,25)26)7-8-31-16(11-19)18-17(33(3,27)28)9-13(12-24-18)20(21,22)23/h4-6,9-10,12,16H,7-8,11H2,1-3H3.
What are the key properties of 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine has a molecular weight of 541.59 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 118434230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).