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

C12H15FO4S — CID 14593287

IUPAC2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
SMILESO=S(=O)(c1ccccc1)C(F)CC1COCCO1
InChIInChI=1S/C12H15FO4S/c13-12(8-10-9-16-6-7-17-10)18(14,15)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyVORXTBZQMZAEJO-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.56
Rot. Bonds4

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

2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane (PubChem CID 14593287) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
PubChem CID14593287
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
SMILESO=S(=O)(c1ccccc1)C(F)CC1COCCO1
InChIInChI=1S/C12H15FO4S/c13-12(8-10-9-16-6-7-17-10)18(14,15)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyVORXTBZQMZAEJO-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane?
The IUPAC name of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane (CID 14593287) is 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane?
The canonical SMILES for 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane is O=S(=O)(c1ccccc1)C(F)CC1COCCO1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane?
The InChIKey is VORXTBZQMZAEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c13-12(8-10-9-16-6-7-17-10)18(14,15)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2.
What are the key properties of 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane?
2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane has a molecular weight of 274.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane is sourced from PubChem (CID 14593287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).