3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane

C20H30O5S — CID 11531063

IUPAC3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C20H30O5S/c1-18(2,3)16-10-12-20(13-11-16)23-14-19(4,24-25-20)15-26(21,22)17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3
InChIKeyPZTTWEDMWIZYHU-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.13
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane

3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 11531063) has the molecular formula C20H30O5S and a molecular weight of 382.52 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID11531063
Molecular FormulaC20H30O5S
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Name3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C20H30O5S/c1-18(2,3)16-10-12-20(13-11-16)23-14-19(4,24-25-20)15-26(21,22)17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3
InChIKeyPZTTWEDMWIZYHU-UHFFFAOYSA-N
XLogP4.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.13
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)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 11531063) is 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane is CC1(CS(=O)(=O)c2ccccc2)COC2(CCC(C(C)(C)C)CC2)OO1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is PZTTWEDMWIZYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5S/c1-18(2,3)16-10-12-20(13-11-16)23-14-19(4,24-25-20)15-26(21,22)17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3.
What are the key properties of 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 382.52 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 11531063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).