3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane

C22H34O5S — CID 11502445

IUPAC3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C22H34O5S/c1-21(19-28(23,24)20-14-10-9-11-15-20)18-25-22(27-26-21)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15H,2-8,12-13,16-19H2,1H3
InChIKeyHKXJVPKHEYFYBA-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.20
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane

3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane (PubChem CID 11502445) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane
PubChem CID11502445
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C22H34O5S/c1-21(19-28(23,24)20-14-10-9-11-15-20)18-25-22(27-26-21)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15H,2-8,12-13,16-19H2,1H3
InChIKeyHKXJVPKHEYFYBA-UHFFFAOYSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.20
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[5.11]heptadecane?
The IUPAC name of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane (CID 11502445) is 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane?
The canonical SMILES for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane is CC1(CS(=O)(=O)c2ccccc2)COC2(CCCCCCCCCCC2)OO1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane?
The InChIKey is HKXJVPKHEYFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5S/c1-21(19-28(23,24)20-14-10-9-11-15-20)18-25-22(27-26-21)16-12-7-5-3-2-4-6-8-13-17-22/h9-11,14-15H,2-8,12-13,16-19H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane?
3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane has a molecular weight of 410.58 g/mol, XLogP of 5.20, 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[5.11]heptadecane is sourced from PubChem (CID 11502445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).