2-(benzenesulfonylmethyl)-1,3-dioxane

C11H14O4S — CID 12037594

IUPAC2-(benzenesulfonylmethyl)-1,3-dioxane
SMILESO=S(=O)(CC1OCCCO1)c1ccccc1
InChIInChI=1S/C11H14O4S/c12-16(13,10-5-2-1-3-6-10)9-11-14-7-4-8-15-11/h1-3,5-6,11H,4,7-9H2
InChIKeyRPJSPTYJBDWHQG-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.22
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-1,3-dioxane

2-(benzenesulfonylmethyl)-1,3-dioxane (PubChem CID 12037594) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1,3-dioxane
PubChem CID12037594
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(benzenesulfonylmethyl)-1,3-dioxane
SMILESO=S(=O)(CC1OCCCO1)c1ccccc1
InChIInChI=1S/C11H14O4S/c12-16(13,10-5-2-1-3-6-10)9-11-14-7-4-8-15-11/h1-3,5-6,11H,4,7-9H2
InChIKeyRPJSPTYJBDWHQG-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1,3-dioxane?
The IUPAC name of 2-(benzenesulfonylmethyl)-1,3-dioxane (CID 12037594) is 2-(benzenesulfonylmethyl)-1,3-dioxane.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1,3-dioxane?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1,3-dioxane is O=S(=O)(CC1OCCCO1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1,3-dioxane?
The InChIKey is RPJSPTYJBDWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-16(13,10-5-2-1-3-6-10)9-11-14-7-4-8-15-11/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1,3-dioxane?
2-(benzenesulfonylmethyl)-1,3-dioxane has a molecular weight of 242.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1,3-dioxane is sourced from PubChem (CID 12037594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).