2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone

C12H13FO4S — CID 113449588

IUPAC2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)C1CCOC1
InChIInChI=1S/C12H13FO4S/c13-10-1-3-11(4-2-10)18(15,16)8-12(14)9-5-6-17-7-9/h1-4,9H,5-8H2
InChIKeyCEQCOEFBHMNCAV-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.21
Rot. Bonds4

About 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone

2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone (PubChem CID 113449588) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
PubChem CID113449588
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CS(=O)(=O)c1ccc(F)cc1)C1CCOC1
InChIInChI=1S/C12H13FO4S/c13-10-1-3-11(4-2-10)18(15,16)8-12(14)9-5-6-17-7-9/h1-4,9H,5-8H2
InChIKeyCEQCOEFBHMNCAV-UHFFFAOYSA-N
XLogP1.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
3-[2-(Benzenesulfonyl)-2-fluoroethyl]oxolane
CID 134921093
6-(3-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531606
6-(4-Fluorophenyl)sulfonyl-4-methoxyhexan-2-one
CID 23531609
4-[(2-Fluorobenzenesulfonyl)methyl]oxane
CID 64417454
Ethanethioic acid trans-(+/-)-S-[5-[[(4-fluorophenyl)sulfonyl]methyl]tetrahydro-3-furanyl]ester
CID 86750317
(4S)-3-(4-fluorophenyl)sulfonyl-4-propyloxolan-2-one
CID 146281493
[(3,4-Difluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate
CID 172736315
[(3-Fluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate
CID 172816018
(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one
CID 11413773
Ethyl 2-(benzenesulfonylmethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 3422463

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone (CID 113449588) is 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone is O=C(CS(=O)(=O)c1ccc(F)cc1)C1CCOC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The InChIKey is CEQCOEFBHMNCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c13-10-1-3-11(4-2-10)18(15,16)8-12(14)9-5-6-17-7-9/h1-4,9H,5-8H2.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone has a molecular weight of 272.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 113449588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).