2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane

C12H14F2O4S — CID 66472567

IUPAC2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane
SMILESO=S(=O)(CCC1OCCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O4S/c13-10-3-2-9(8-11(10)14)19(15,16)7-4-12-17-5-1-6-18-12/h2-3,8,12H,1,4-7H2
InChIKeyLFPNXZBPKYQDIV-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.89
Rot. Bonds4

About 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane

2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane (PubChem CID 66472567) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane
PubChem CID66472567
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Name2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane
SMILESO=S(=O)(CCC1OCCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O4S/c13-10-3-2-9(8-11(10)14)19(15,16)7-4-12-17-5-1-6-18-12/h2-3,8,12H,1,4-7H2
InChIKeyLFPNXZBPKYQDIV-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane (CID 66472567) is 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane is O=S(=O)(CCC1OCCCO1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane?
The InChIKey is LFPNXZBPKYQDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c13-10-3-2-9(8-11(10)14)19(15,16)7-4-12-17-5-1-6-18-12/h2-3,8,12H,1,4-7H2.
What are the key properties of 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane?
2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane has a molecular weight of 292.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)sulfonylethyl]-1,3-dioxane is sourced from PubChem (CID 66472567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).