7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane

C14H18O5S — CID 11716356

IUPAC7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCC2)OO1
InChIInChI=1S/C14H18O5S/c1-13(10-17-14(19-18-13)8-5-9-14)11-20(15,16)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyJPIGCGJAWQFIJA-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.08
Rot. Bonds3

About 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane

7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane (PubChem CID 11716356) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane.

Molecular Properties

Compound Name7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane
PubChem CID11716356
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(CCC2)OO1
InChIInChI=1S/C14H18O5S/c1-13(10-17-14(19-18-13)8-5-9-14)11-20(15,16)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyJPIGCGJAWQFIJA-UHFFFAOYSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.08
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 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane?
The IUPAC name of 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane (CID 11716356) is 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane.
What is the SMILES notation for 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane?
The canonical SMILES for 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane is CC1(CS(=O)(=O)c2ccccc2)COC2(CCC2)OO1.
What is the InChIKey of 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane?
The InChIKey is JPIGCGJAWQFIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-13(10-17-14(19-18-13)8-5-9-14)11-20(15,16)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane?
7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane has a molecular weight of 298.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane is sourced from PubChem (CID 11716356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).