2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane

C12H16O4S — CID 66474369

IUPAC2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane
SMILESO=S(=O)(CCC1OCCCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,11-5-2-1-3-6-11)10-7-12-15-8-4-9-16-12/h1-3,5-6,12H,4,7-10H2
InChIKeyQZESVRRHZVZHMD-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.61
Rot. Bonds4

About 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane

2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane (PubChem CID 66474369) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane
PubChem CID66474369
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane
SMILESO=S(=O)(CCC1OCCCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,11-5-2-1-3-6-11)10-7-12-15-8-4-9-16-12/h1-3,5-6,12H,4,7-10H2
InChIKeyQZESVRRHZVZHMD-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane (CID 66474369) is 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane is O=S(=O)(CCC1OCCCO1)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
The InChIKey is QZESVRRHZVZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-17(14,11-5-2-1-3-6-11)10-7-12-15-8-4-9-16-12/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane has a molecular weight of 256.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 66474369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).