2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane

C18H18F2O4S — CID 10619015

IUPAC2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
SMILESO=S(=O)(c1ccccc1)C(c1ccccc1)C(F)(F)C1COCCO1
InChIInChI=1S/C18H18F2O4S/c19-18(20,16-13-23-11-12-24-16)17(14-7-3-1-4-8-14)25(21,22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeySPKREQPEQFMQSZ-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.25
Rot. Bonds5

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

2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane (PubChem CID 10619015) has the molecular formula C18H18F2O4S and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
PubChem CID10619015
Molecular FormulaC18H18F2O4S
Molecular Weight368.40 g/mol
Exact Mass368.09
IUPAC Name2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
SMILESO=S(=O)(c1ccccc1)C(c1ccccc1)C(F)(F)C1COCCO1
InChIInChI=1S/C18H18F2O4S/c19-18(20,16-13-23-11-12-24-16)17(14-7-3-1-4-8-14)25(21,22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeySPKREQPEQFMQSZ-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate
CID 101135320
2-(6-(2-(Nonafluorobutoxy)tetrafluoroethoxy)-2,2,3,3,4,4,5,5,6,6-decafluorohexyloxy)-1-p-toluenesulfonyl ethane
CID 57106174
4-[3-[2-(Trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
CID 90938215
2-Cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432395
2-Methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432441
2-Cyclopropyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432492
(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methyl methanesulfonate
CID 118432583
2-(Phenylmethoxy-methyl)-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran
CID 118434222
4-Ethyl-2-(phenylmethoxy-methyl)-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran
CID 118434349
2-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445047
2,4-Dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445107

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane?
The IUPAC name of 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane (CID 10619015) is 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane?
The canonical SMILES for 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane is O=S(=O)(c1ccccc1)C(c1ccccc1)C(F)(F)C1COCCO1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane?
The InChIKey is SPKREQPEQFMQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O4S/c19-18(20,16-13-23-11-12-24-16)17(14-7-3-1-4-8-14)25(21,22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2.
What are the key properties of 2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane?
2-[2-(benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane has a molecular weight of 368.40 g/mol, XLogP of 3.25, 5 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-difluoro-2-phenylethyl]-1,4-dioxane is sourced from PubChem (CID 10619015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).