4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane

C21H23F3O5S2 — CID 118443654

IUPAC4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
SMILESCc1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(C(F)(F)F)c(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C21H23F3O5S2/c1-14-5-4-6-16(11-14)31(27,28)20(2)9-10-29-18(13-20)15-7-8-17(21(22,23)24)19(12-15)30(3,25)26/h4-8,11-12,18H,9-10,13H2,1-3H3
InChIKeyXJAZYQARYKCZKH-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.50
Rot. Bonds4

About 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane

4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane (PubChem CID 118443654) has the molecular formula C21H23F3O5S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane.

Molecular Properties

Compound Name4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
PubChem CID118443654
Molecular FormulaC21H23F3O5S2
Molecular Weight476.54 g/mol
Exact Mass476.09
IUPAC Name4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
SMILESCc1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(C(F)(F)F)c(S(C)(=O)=O)c3)C2)c1
InChIInChI=1S/C21H23F3O5S2/c1-14-5-4-6-16(11-14)31(27,28)20(2)9-10-29-18(13-20)15-7-8-17(21(22,23)24)19(12-15)30(3,25)26/h4-8,11-12,18H,9-10,13H2,1-3H3
InChIKeyXJAZYQARYKCZKH-UHFFFAOYSA-N
XLogP4.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane?
The IUPAC name of 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane (CID 118443654) is 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane.
What is the SMILES notation for 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane?
The canonical SMILES for 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane is Cc1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(C(F)(F)F)c(S(C)(=O)=O)c3)C2)c1.
What is the InChIKey of 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane?
The InChIKey is XJAZYQARYKCZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O5S2/c1-14-5-4-6-16(11-14)31(27,28)20(2)9-10-29-18(13-20)15-7-8-17(21(22,23)24)19(12-15)30(3,25)26/h4-8,11-12,18H,9-10,13H2,1-3H3.
What are the key properties of 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane?
4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane has a molecular weight of 476.54 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane is sourced from PubChem (CID 118443654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).