4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one

C16H22O5S — CID 156632756

IUPAC4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one
SMILESCCCOC1OC(C)(C)C(CS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H22O5S/c1-4-10-20-15-14(17)13(16(2,3)21-15)11-22(18,19)12-8-6-5-7-9-12/h5-9,13,15H,4,10-11H2,1-3H3
InChIKeyRPVASXILHFMJOG-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.21
Rot. Bonds6

About 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one

4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one (PubChem CID 156632756) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one
PubChem CID156632756
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one
SMILESCCCOC1OC(C)(C)C(CS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H22O5S/c1-4-10-20-15-14(17)13(16(2,3)21-15)11-22(18,19)12-8-6-5-7-9-12/h5-9,13,15H,4,10-11H2,1-3H3
InChIKeyRPVASXILHFMJOG-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 13964866
(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one
CID 134875057
2-[(3R)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 139777358
1-(1-Methoxyethoxy)-5-(4-methylphenyl)sulfonylpentan-3-one
CID 146418818
(E,4R,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-one
CID 9974528
[(4R,5R)-5-(benzenesulfonylmethyl)-5-methyl-4-(3-oxobutyl)oxolan-2-yl] acetate
CID 10948604
2-[4-(Benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 13964865
4-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one
CID 14682673
2-(Benzenesulfonyl)-5,5-dimethyloxolan-3-one
CID 15441328
(4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
CID 122363976
(1R)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 124798639
(1S)-1-(benzenesulfonyl)-1-[(2R,3S)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 124798641

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one?
The IUPAC name of 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one (CID 156632756) is 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one?
The canonical SMILES for 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one is CCCOC1OC(C)(C)C(CS(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one?
The InChIKey is RPVASXILHFMJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-4-10-20-15-14(17)13(16(2,3)21-15)11-22(18,19)12-8-6-5-7-9-12/h5-9,13,15H,4,10-11H2,1-3H3.
What are the key properties of 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one?
4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one has a molecular weight of 326.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-5,5-dimethyl-2-propoxyoxolan-3-one is sourced from PubChem (CID 156632756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).