1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone

C13H14F2O4S — CID 107764040

IUPAC1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone
SMILESCC1OCCC1S(=O)(=O)CC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H14F2O4S/c1-8-13(4-5-19-8)20(17,18)7-12(16)10-6-9(14)2-3-11(10)15/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyQJFMCZMWVQWCKY-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.74
Rot. Bonds4

About 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone

1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone (PubChem CID 107764040) has the molecular formula C13H14F2O4S and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone
PubChem CID107764040
Molecular FormulaC13H14F2O4S
Molecular Weight304.31 g/mol
Exact Mass304.06
IUPAC Name1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone
SMILESCC1OCCC1S(=O)(=O)CC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H14F2O4S/c1-8-13(4-5-19-8)20(17,18)7-12(16)10-6-9(14)2-3-11(10)15/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyQJFMCZMWVQWCKY-UHFFFAOYSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyloxolan-3-yl)sulfonyl-1-phenylethanone
CID 107764032
2-(2-methyloxolan-3-yl)sulfonyl-1-thiophen-2-ylethanone
CID 107764008
methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746480
4-fluoro-3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 107766631
1-(2,5-difluorophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794572
2-cyclohexylsulfonyl-1-(2,4-difluorophenyl)ethanone
CID 64636932
(5-fluoro-2-methylphenyl)-(2-methyloxolan-3-yl)methanone
CID 114970634
1-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43219785
3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 107766618
2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
CID 107746538
3-(chloromethylsulfonyl)-2-methyloxolane
CID 107746968
(2S,3S)-3-[3-(4-chlorophenyl)propylsulfonyl]-2-methyloxolane
CID 97326442

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone?
The IUPAC name of 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone (CID 107764040) is 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone is CC1OCCC1S(=O)(=O)CC(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone?
The InChIKey is QJFMCZMWVQWCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4S/c1-8-13(4-5-19-8)20(17,18)7-12(16)10-6-9(14)2-3-11(10)15/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone?
1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone has a molecular weight of 304.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone is sourced from PubChem (CID 107764040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).