3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one

C16H20O6S — CID 11645814

IUPAC3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCC(=O)CC2)OO1
InChIInChI=1S/C16H20O6S/c1-15(12-23(18,19)14-5-3-2-4-6-14)11-20-16(22-21-15)9-7-13(17)8-10-16/h2-6H,7-12H2,1H3
InChIKeyUSKQXLCBRRFHJW-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.04
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one

3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one (PubChem CID 11645814) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one
PubChem CID11645814
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCC(=O)CC2)OO1
InChIInChI=1S/C16H20O6S/c1-15(12-23(18,19)14-5-3-2-4-6-14)11-20-16(22-21-15)9-7-13(17)8-10-16/h2-6H,7-12H2,1H3
InChIKeyUSKQXLCBRRFHJW-UHFFFAOYSA-N
XLogP2.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]undecan-9-one?
The IUPAC name of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one (CID 11645814) is 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one is CC1(CS(=O)(=O)c2ccccc2)COC2(CCC(=O)CC2)OO1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one?
The InChIKey is USKQXLCBRRFHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S/c1-15(12-23(18,19)14-5-3-2-4-6-14)11-20-16(22-21-15)9-7-13(17)8-10-16/h2-6H,7-12H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one?
3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one has a molecular weight of 340.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecan-9-one is sourced from PubChem (CID 11645814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).