7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one

C16H20O5S — CID 86052393

IUPAC7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CCS(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C16H20O5S/c17-15-6-8-16(20-9-10-21-16)12-13(15)7-11-22(18,19)14-4-2-1-3-5-14/h1-5,13H,6-12H2
InChIKeyFEXSQVHZLTUIJQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.96
Rot. Bonds4

About 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one

7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 86052393) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID86052393
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CCS(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C16H20O5S/c17-15-6-8-16(20-9-10-21-16)12-13(15)7-11-22(18,19)14-4-2-1-3-5-14/h1-5,13H,6-12H2
InChIKeyFEXSQVHZLTUIJQ-UHFFFAOYSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
4-(Benzenesulfonyl)-5-cyclohexyloxolan-2-one
CID 13865191
4-(Benzenesulfonyl)-1-oxaspiro[4.5]decan-2-one
CID 13865196
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 71578777
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 132514267
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535

Frequently Asked Questions

What is the IUPAC name of 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one (CID 86052393) is 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1CCS(=O)(=O)c1ccccc1)OCCO2.
What is the InChIKey of 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is FEXSQVHZLTUIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c17-15-6-8-16(20-9-10-21-16)12-13(15)7-11-22(18,19)14-4-2-1-3-5-14/h1-5,13H,6-12H2.
What are the key properties of 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one?
7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 324.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 86052393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).