3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane

C31H49ClO5S — CID 71598224

IUPAC3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
SMILESCC1(CS(=O)(=O)c2ccc(Cl)cc2)COC(C2CCC(C(C)(C)C)CC2)(C2CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C31H49ClO5S/c1-28(2,3)22-8-12-24(13-9-22)31(25-14-10-23(11-15-25)29(4,5)6)35-20-30(7,36-37-31)21-38(33,34)27-18-16-26(32)17-19-27/h16-19,22-25H,8-15,20-21H2,1-7H3
InChIKeyUNGFTKDMKSDPTJ-UHFFFAOYSA-N
MW569.25 g/mol
LogP8.25
Rot. Bonds5

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

3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane (PubChem CID 71598224) has the molecular formula C31H49ClO5S and a molecular weight of 569.25 g/mol. Its IUPAC name is 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane.

Molecular Properties

Compound Name3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
PubChem CID71598224
Molecular FormulaC31H49ClO5S
Molecular Weight569.25 g/mol
Exact Mass568.30
IUPAC Name3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
SMILESCC1(CS(=O)(=O)c2ccc(Cl)cc2)COC(C2CCC(C(C)(C)C)CC2)(C2CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C31H49ClO5S/c1-28(2,3)22-8-12-24(13-9-22)31(25-14-10-23(11-15-25)29(4,5)6)35-20-30(7,36-37-31)21-38(33,34)27-18-16-26(32)17-19-27/h16-19,22-25H,8-15,20-21H2,1-7H3
InChIKeyUNGFTKDMKSDPTJ-UHFFFAOYSA-N
XLogP8.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.25
LogP ≤ 58.25
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
3-(2-Adamantylidene)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 44420373
3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210513
3,3-Dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71597949
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598354
9-Tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
CID 134928473
3-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11531063
7-[(4-Chlorophenyl)sulfonylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 60052621
3-(4-Chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane
CID 118203248
(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 143180570

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
The IUPAC name of 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane (CID 71598224) is 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane.
What is the SMILES notation for 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
The canonical SMILES for 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane is CC1(CS(=O)(=O)c2ccc(Cl)cc2)COC(C2CCC(C(C)(C)C)CC2)(C2CCC(C(C)(C)C)CC2)OO1.
What is the InChIKey of 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
The InChIKey is UNGFTKDMKSDPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49ClO5S/c1-28(2,3)22-8-12-24(13-9-22)31(25-14-10-23(11-15-25)29(4,5)6)35-20-30(7,36-37-31)21-38(33,34)27-18-16-26(32)17-19-27/h16-19,22-25H,8-15,20-21H2,1-7H3.
What are the key properties of 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane?
3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane has a molecular weight of 569.25 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane is sourced from PubChem (CID 71598224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).