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

C16H22O4S — CID 10924957

IUPAC8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
SMILESCC(C1CCC2(CC1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-13(21(17,18)15-5-3-2-4-6-15)14-7-9-16(10-8-14)19-11-12-20-16/h2-6,13-14H,7-12H2,1H3
InChIKeyYRCXVUBKQJOIQL-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.78
Rot. Bonds3

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

8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 10924957) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID10924957
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
SMILESCC(C1CCC2(CC1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-13(21(17,18)15-5-3-2-4-6-15)14-7-9-16(10-8-14)19-11-12-20-16/h2-6,13-14H,7-12H2,1H3
InChIKeyYRCXVUBKQJOIQL-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
8-(Benzenesulfonyl)-8-[2-(1,3-dioxolan-2-yl)ethyl]-1,4-dioxaspiro[4.5]dec-9-ene
CID 377226
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
8-Methyl-8-(3-(trifluoromethyl)phenylsulfonyl)-1,4-dioxaspiro[4.5]decane
CID 67054745
8-(3-(Trifluoromethyl)phenylsulfonyl)-1,4-dioxaspiro[4.5]decane
CID 67054879
3-Propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
CID 67054905
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
8-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397633
2-[4-(1,4-Dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150114811

Frequently Asked Questions

What is the IUPAC name of 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane (CID 10924957) is 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane is CC(C1CCC2(CC1)OCCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is YRCXVUBKQJOIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-13(21(17,18)15-5-3-2-4-6-15)14-7-9-16(10-8-14)19-11-12-20-16/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane?
8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 310.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 10924957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).