3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane

C13H16F2O3S — CID 163297774

IUPAC3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane
SMILESCC1COCC1CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2O3S/c1-10-8-18-9-11(10)7-13(14,15)19(16,17)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyAHEFRPIKJWRFPY-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.73
Rot. Bonds4

About 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane

3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane (PubChem CID 163297774) has the molecular formula C13H16F2O3S and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane
PubChem CID163297774
Molecular FormulaC13H16F2O3S
Molecular Weight290.33 g/mol
Exact Mass290.08
IUPAC Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane
SMILESCC1COCC1CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2O3S/c1-10-8-18-9-11(10)7-13(14,15)19(16,17)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyAHEFRPIKJWRFPY-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(Benzenesulfonyl)-2-fluoroethyl]oxolane
CID 134921093
3-[2-(Benzenesulfonyl)-2,2-difluoroethyl]-4-(iodomethyl)oxolane
CID 135062272
((1,1-Difluoro-2,3-dimethylbutyl)sulfonyl)benzene
CID 163297663
((1,1-Difluoro-2-propylhexyl)sulfonyl)benzene
CID 163297700
(((2-Ethylcyclopentyl)difluoromethyl)sulfonyl)benzene
CID 163297703
((1,1-Difluoro-4-methylhexyl)sulfonyl)benzene
CID 163297721
((1,1-Difluoro-2-isopropyl-3,3-dimethylbutyl)sulfonyl)benzene
CID 163297803
((3-Ethyl-1,1-difluoro-2-methylpentyl)sulfonyl)benzene
CID 163297808
2-[3-(Benzenesulfonyl)-1,1,1-trifluoropropan-2-yl]-2-methyloxirane
CID 14772859
1-(Benzenesulfonyl)-1,1-difluoro-3,3,4-trimethylpentan-2-ol
CID 19804784
2-(4-Fluorophenyl)sulfonyl-2-methyloxolane
CID 22070978
4-[(2-Fluorobenzenesulfonyl)methyl]oxane
CID 64417454

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane?
The IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane (CID 163297774) is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane?
The canonical SMILES for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane is CC1COCC1CC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane?
The InChIKey is AHEFRPIKJWRFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3S/c1-10-8-18-9-11(10)7-13(14,15)19(16,17)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3.
What are the key properties of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane?
3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane has a molecular weight of 290.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-4-methyloxolane is sourced from PubChem (CID 163297774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).