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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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).