6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane

C21H34O5S — CID 71597311

IUPAC6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(C)(CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C21H34O5S/c1-4-6-11-15-21(16-12-7-5-2)24-17-20(3,25-26-21)18-27(22,23)19-13-9-8-10-14-19/h8-10,13-14H,4-7,11-12,15-18H2,1-3H3
InChIKeySDRIFSGSBLZPFE-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.05
Rot. Bonds11

About 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane

6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane (PubChem CID 71597311) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
PubChem CID71597311
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(C)(CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C21H34O5S/c1-4-6-11-15-21(16-12-7-5-2)24-17-20(3,25-26-21)18-27(22,23)19-13-9-8-10-14-19/h8-10,13-14H,4-7,11-12,15-18H2,1-3H3
InChIKeySDRIFSGSBLZPFE-UHFFFAOYSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(Benzenesulfonylmethyl)-9-methyl-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11645814
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
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
7-Methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
CID 11323093
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 11702072
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
(4S)-4-(benzenesulfonylmethyl)-2,2,4,6,6-pentamethyl-1,3-dioxane
CID 10567116
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane?
The IUPAC name of 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane (CID 71597311) is 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane?
The canonical SMILES for 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane is CCCCCC1(CCCCC)OCC(C)(CS(=O)(=O)c2ccccc2)OO1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane?
The InChIKey is SDRIFSGSBLZPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5S/c1-4-6-11-15-21(16-12-7-5-2)24-17-20(3,25-26-21)18-27(22,23)19-13-9-8-10-14-19/h8-10,13-14H,4-7,11-12,15-18H2,1-3H3.
What are the key properties of 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane?
6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane has a molecular weight of 398.57 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane is sourced from PubChem (CID 71597311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).