4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one

C14H16O5S — CID 14937423

IUPAC4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one
SMILESO=C1CCCOC12OCCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O5S/c15-12-7-4-9-18-14(12)13(8-10-19-14)20(16,17)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyLNFQQKKUAMTKTR-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.33
Rot. Bonds2

About 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one

4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one (PubChem CID 14937423) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one
PubChem CID14937423
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one
SMILESO=C1CCCOC12OCCC2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O5S/c15-12-7-4-9-18-14(12)13(8-10-19-14)20(16,17)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyLNFQQKKUAMTKTR-UHFFFAOYSA-N
XLogP1.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 177108774
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11155262
4-(Phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 101697525
2,7-Dimethyl-4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 139054544
(4S)-4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decane
CID 15062011
(4S,5S)-4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decane
CID 21603391
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
CID 168908395
(4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one
CID 10979820
(2S,4R,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one
CID 11056006
3-(Benzenesulfonyl)-8-hydroxy-1-(oxan-2-yloxy)octan-4-one
CID 15062010
(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one
CID 15305658
(2S,4S,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one
CID 101688278

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one?
The IUPAC name of 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one (CID 14937423) is 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one?
The canonical SMILES for 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one is O=C1CCCOC12OCCC2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one?
The InChIKey is LNFQQKKUAMTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c15-12-7-4-9-18-14(12)13(8-10-19-14)20(16,17)11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2.
What are the key properties of 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one?
4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one has a molecular weight of 296.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one is sourced from PubChem (CID 14937423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).