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

C13H16F2O4S — CID 10542679

IUPAC2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
SMILESCC(C(F)(F)C1COCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2O4S/c1-10(13(14,15)12-9-18-7-8-19-12)20(16,17)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyQDPSICZPOSSSNU-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.90
Rot. Bonds4

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

2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane (PubChem CID 10542679) has the molecular formula C13H16F2O4S and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
PubChem CID10542679
Molecular FormulaC13H16F2O4S
Molecular Weight306.33 g/mol
Exact Mass306.07
IUPAC Name2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
SMILESCC(C(F)(F)C1COCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2O4S/c1-10(13(14,15)12-9-18-7-8-19-12)20(16,17)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyQDPSICZPOSSSNU-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
CID 14593287
2-(Benzenesulfonyl)-3-(trifluoromethyl)oxirane
CID 21100218
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
2-(Benzenesulfonyl)ethyl trifluoromethanesulfonate
CID 10781786
(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
6-[3-(benzenesulfonyl)propyl]-3,4-dihydro-2H-pyran
CID 14660265
2-(Benzenesulfonyl)oxane
CID 3707989
2-(Benzenesulfonyl)heptan-3-yl methanesulfonate
CID 88843487
2,2,2-Trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate
CID 4285348
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
CID 10520431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane?
The IUPAC name of 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane (CID 10542679) is 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane?
The canonical SMILES for 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane is CC(C(F)(F)C1COCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane?
The InChIKey is QDPSICZPOSSSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4S/c1-10(13(14,15)12-9-18-7-8-19-12)20(16,17)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane?
2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane has a molecular weight of 306.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane is sourced from PubChem (CID 10542679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).