2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane

C16H23FO5S — CID 151626620

IUPAC2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
SMILESCCC(C)OC1COC(CC(F)S(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C16H23FO5S/c1-3-12(2)22-16-11-20-13(10-21-16)9-15(17)23(18,19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,3,9-11H2,1-2H3
InChIKeyQPQGXDDUSLMKQZ-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.70
Rot. Bonds7

About 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane

2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane (PubChem CID 151626620) has the molecular formula C16H23FO5S and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
PubChem CID151626620
Molecular FormulaC16H23FO5S
Molecular Weight346.42 g/mol
Exact Mass346.13
IUPAC Name2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
SMILESCCC(C)OC1COC(CC(F)S(=O)(=O)c2ccccc2)CO1
InChIInChI=1S/C16H23FO5S/c1-3-12(2)22-16-11-20-13(10-21-16)9-15(17)23(18,19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,3,9-11H2,1-2H3
InChIKeyQPQGXDDUSLMKQZ-UHFFFAOYSA-N
XLogP2.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
CID 14593287
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
CID 10542679
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
(1-Fluoro-2,2-dimethoxyethyl)sulfonylbenzene
CID 14929164
2-[3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-yl]oxyoxane
CID 13988922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane?
The IUPAC name of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane (CID 151626620) is 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane?
The canonical SMILES for 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane is CCC(C)OC1COC(CC(F)S(=O)(=O)c2ccccc2)CO1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane?
The InChIKey is QPQGXDDUSLMKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO5S/c1-3-12(2)22-16-11-20-13(10-21-16)9-15(17)23(18,19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,3,9-11H2,1-2H3.
What are the key properties of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane?
2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane has a molecular weight of 346.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane is sourced from PubChem (CID 151626620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).