3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane

C16H22O5S — CID 11580675

IUPAC3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCCCC2)OO1
InChIInChI=1S/C16H22O5S/c1-15(13-22(17,18)14-8-4-2-5-9-14)12-19-16(21-20-15)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyBMHLNDWMLDCLCE-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.86
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane

3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 11580675) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID11580675
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCCCC2)OO1
InChIInChI=1S/C16H22O5S/c1-15(13-22(17,18)14-8-4-2-5-9-14)12-19-16(21-20-15)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-13H2,1H3
InChIKeyBMHLNDWMLDCLCE-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.86
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
9-Methyl-9-(phenylsulfanylmethyl)-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11312870
6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920
9-(Benzenesulfonylmethyl)-9-methyl-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11645814
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
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
(4S)-4-(benzenesulfonylmethyl)-2,2,4,6,6-pentamethyl-1,3-dioxane
CID 10567116
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
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-(Benzenesulfonyl)-6-[(4-fluorocyclohexyl)oxymethyl]oxane
CID 140423768

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 11580675) is 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane is CC1(CS(=O)(=O)c2ccccc2)COC2(CCCCC2)OO1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is BMHLNDWMLDCLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-15(13-22(17,18)14-8-4-2-5-9-14)12-19-16(21-20-15)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-13H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 326.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 11580675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).