8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane

C15H20O4S — CID 142617901

IUPAC8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane
SMILESCS(=O)(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O4S/c1-20(16,17)14-4-2-12(3-5-14)13-6-8-15(9-7-13)18-10-11-19-15/h2-5,13H,6-11H2,1H3
InChIKeyRMEHWSDBEIDTFQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.49
Rot. Bonds2

About 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane

8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 142617901) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane
PubChem CID142617901
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane
SMILESCS(=O)(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O4S/c1-20(16,17)14-4-2-12(3-5-14)13-6-8-15(9-7-13)18-10-11-19-15/h2-5,13H,6-11H2,1H3
InChIKeyRMEHWSDBEIDTFQ-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane (CID 142617901) is 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane is CS(=O)(=O)c1ccc(C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is RMEHWSDBEIDTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-20(16,17)14-4-2-12(3-5-14)13-6-8-15(9-7-13)18-10-11-19-15/h2-5,13H,6-11H2,1H3.
What are the key properties of 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane?
8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 296.39 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 142617901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).