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

C15H20F2O4S — CID 10688148

IUPAC2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
SMILESCCCC(C(F)(F)C1COCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F2O4S/c1-2-6-14(15(16,17)13-11-20-9-10-21-13)22(18,19)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3
InChIKeyZKLOQUHTOJCJRU-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.68
Rot. Bonds6

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

2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane (PubChem CID 10688148) has the molecular formula C15H20F2O4S and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
PubChem CID10688148
Molecular FormulaC15H20F2O4S
Molecular Weight334.38 g/mol
Exact Mass334.11
IUPAC Name2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
SMILESCCCC(C(F)(F)C1COCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F2O4S/c1-2-6-14(15(16,17)13-11-20-9-10-21-13)22(18,19)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3
InChIKeyZKLOQUHTOJCJRU-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44377556
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
CID 14593287
2-[2-(Benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
CID 10542679
2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
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CID 88843487
3-(2-Methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
CID 18350126
3-Ethoxy-1-phenylthiolan-1-ium;trifluoromethanesulfonate
CID 18350161
1-Phenyl-3-propoxythiolan-1-ium;trifluoromethanesulfonate
CID 18350216
[3-(2-Methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
CID 56998287
4-(4-Fluorophenyl)sulfonyloxane
CID 64718177
(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methyl methanesulfonate
CID 118432583

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane?
The IUPAC name of 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane (CID 10688148) is 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane?
The canonical SMILES for 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane is CCCC(C(F)(F)C1COCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane?
The InChIKey is ZKLOQUHTOJCJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4S/c1-2-6-14(15(16,17)13-11-20-9-10-21-13)22(18,19)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3.
What are the key properties of 2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane?
2-[2-(benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane has a molecular weight of 334.38 g/mol, XLogP of 2.68, 6 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-difluoropentyl]-1,4-dioxane is sourced from PubChem (CID 10688148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).