3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane

C15H19ClO5S — CID 118203248

IUPAC3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane
SMILESCC1(S(=O)(=O)c2ccc(Cl)cc2)OCC2(CCCCC2)OO1
InChIInChI=1S/C15H19ClO5S/c1-14(22(17,18)13-7-5-12(16)6-8-13)19-11-15(21-20-14)9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKeyLOQWRCHBHMTCRY-UHFFFAOYSA-N
MW346.83 g/mol
LogP3.47
Rot. Bonds2

About 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane

3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane (PubChem CID 118203248) has the molecular formula C15H19ClO5S and a molecular weight of 346.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane
PubChem CID118203248
Molecular FormulaC15H19ClO5S
Molecular Weight346.83 g/mol
Exact Mass346.06
IUPAC Name3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane
SMILESCC1(S(=O)(=O)c2ccc(Cl)cc2)OCC2(CCCCC2)OO1
InChIInChI=1S/C15H19ClO5S/c1-14(22(17,18)13-7-5-12(16)6-8-13)19-11-15(21-20-14)9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKeyLOQWRCHBHMTCRY-UHFFFAOYSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.47
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-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane (CID 118203248) is 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane is CC1(S(=O)(=O)c2ccc(Cl)cc2)OCC2(CCCCC2)OO1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane?
The InChIKey is LOQWRCHBHMTCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO5S/c1-14(22(17,18)13-7-5-12(16)6-8-13)19-11-15(21-20-14)9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane?
3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane has a molecular weight of 346.83 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-trioxaspiro[5.5]undecane is sourced from PubChem (CID 118203248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).