ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate

C14H17FO5S — CID 14489796

IUPACethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate
SMILESCCOC(=O)C(F)(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17FO5S/c1-3-20-13(17)14(15,10-9-11(2)16)21(18,19)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyUFYOMPWKPSHAET-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.06
Rot. Bonds7

About ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate

ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate (PubChem CID 14489796) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate
PubChem CID14489796
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Nameethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate
SMILESCCOC(=O)C(F)(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17FO5S/c1-3-20-13(17)14(15,10-9-11(2)16)21(18,19)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyUFYOMPWKPSHAET-UHFFFAOYSA-N
XLogP2.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638
trans-ethyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902640
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013129
trans-ethyl (1R,2S)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013130
Methyl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297683
6,6-Difluoro-6-(phenylsulfonyl)hexyl acetate
CID 163297744
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Ethyl 2-fluoro-2-(phenylsulfinyl)dodecanoate (ACI)
CID 178256289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate (CID 14489796) is ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate is CCOC(=O)C(F)(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate?
The InChIKey is UFYOMPWKPSHAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-3-20-13(17)14(15,10-9-11(2)16)21(18,19)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate?
ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate has a molecular weight of 316.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-fluoro-5-oxohexanoate is sourced from PubChem (CID 14489796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).