3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane

C19H29ClO5S — CID 71597949

IUPAC3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
SMILESCCCCC1(CCCC)OCC(C)(CS(=O)(=O)c2ccc(Cl)cc2)OO1
InChIInChI=1S/C19H29ClO5S/c1-4-6-12-19(13-7-5-2)23-14-18(3,24-25-19)15-26(21,22)17-10-8-16(20)9-11-17/h8-11H,4-7,12-15H2,1-3H3
InChIKeyWAYKBULCFVKRML-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.93
Rot. Bonds9

About 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane

3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane (PubChem CID 71597949) has the molecular formula C19H29ClO5S and a molecular weight of 404.96 g/mol. Its IUPAC name is 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane.

Molecular Properties

Compound Name3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
PubChem CID71597949
Molecular FormulaC19H29ClO5S
Molecular Weight404.96 g/mol
Exact Mass404.14
IUPAC Name3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
SMILESCCCCC1(CCCC)OCC(C)(CS(=O)(=O)c2ccc(Cl)cc2)OO1
InChIInChI=1S/C19H29ClO5S/c1-4-6-12-19(13-7-5-2)23-14-18(3,24-25-19)15-26(21,22)17-10-8-16(20)9-11-17/h8-11H,4-7,12-15H2,1-3H3
InChIKeyWAYKBULCFVKRML-UHFFFAOYSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Chlorophenyl)sulfonylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11417105
8-(4-Chloro-phenylsulfanylmethyl)-8-methyl-6,7,10 trioxa-spiro[4.5]decane
CID 11580482
8-[(4-Chlorophenyl)sulfonylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane
CID 44420364
9-[(4-Chlorophenyl)sulfonylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
CID 16066838
8-[(4-Chlorophenyl)sulfonylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
CID 44420337
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210513
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598074
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
CID 71598076
3,3-Bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71598224
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598354

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
The IUPAC name of 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane (CID 71597949) is 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane.
What is the SMILES notation for 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
The canonical SMILES for 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane is CCCCC1(CCCC)OCC(C)(CS(=O)(=O)c2ccc(Cl)cc2)OO1.
What is the InChIKey of 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
The InChIKey is WAYKBULCFVKRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO5S/c1-4-6-12-19(13-7-5-2)23-14-18(3,24-25-19)15-26(21,22)17-10-8-16(20)9-11-17/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane has a molecular weight of 404.96 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane is sourced from PubChem (CID 71597949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).