7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane

C14H18O4S — CID 12842291

IUPAC7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1)C1CCCC2(C1)OCCO2
InChIInChI=1S/C14H18O4S/c15-19(16,12-5-2-1-3-6-12)13-7-4-8-14(11-13)17-9-10-18-14/h1-3,5-6,13H,4,7-11H2
InChIKeyKZRWSVHOYCUWNM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.15
Rot. Bonds2

About 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane

7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 12842291) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane
PubChem CID12842291
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(c1ccccc1)C1CCCC2(C1)OCCO2
InChIInChI=1S/C14H18O4S/c15-19(16,12-5-2-1-3-6-12)13-7-4-8-14(11-13)17-9-10-18-14/h1-3,5-6,13H,4,7-11H2
InChIKeyKZRWSVHOYCUWNM-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane (CID 12842291) is 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane is O=S(=O)(c1ccccc1)C1CCCC2(C1)OCCO2.
What is the InChIKey of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is KZRWSVHOYCUWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c15-19(16,12-5-2-1-3-6-12)13-7-4-8-14(11-13)17-9-10-18-14/h1-3,5-6,13H,4,7-11H2.
What are the key properties of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane?
7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 282.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 12842291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).