2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate

C21H24O6S — CID 121382429

IUPAC2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)C2(C)COC(c3ccccc3)OC2)cc1
InChIInChI=1S/C21H24O6S/c1-16-8-10-18(11-9-16)28(23,24)13-12-25-20(22)21(2)14-26-19(27-15-21)17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3
InChIKeyYOGHJPQYOFINER-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.06
Rot. Bonds6

About 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate

2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate (PubChem CID 121382429) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
PubChem CID121382429
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)C2(C)COC(c3ccccc3)OC2)cc1
InChIInChI=1S/C21H24O6S/c1-16-8-10-18(11-9-16)28(23,24)13-12-25-20(22)21(2)14-26-19(27-15-21)17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3
InChIKeyYOGHJPQYOFINER-UHFFFAOYSA-N
XLogP3.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate (CID 121382429) is 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate is Cc1ccc(S(=O)(=O)CCOC(=O)C2(C)COC(c3ccccc3)OC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The InChIKey is YOGHJPQYOFINER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S/c1-16-8-10-18(11-9-16)28(23,24)13-12-25-20(22)21(2)14-26-19(27-15-21)17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 121382429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).