ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate

C14H17FO5S — CID 102084436

IUPACethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@](F)(CCS(=O)(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C14H17FO5S/c1-3-20-13(17)14(15,11(2)16)9-10-21(18,19)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyQKPRLDPOLGBVPZ-CQSZACIVSA-N
MW316.35 g/mol
LogP1.71
Rot. Bonds7

About ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate

ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate (PubChem CID 102084436) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
PubChem CID102084436
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Nameethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@](F)(CCS(=O)(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C14H17FO5S/c1-3-20-13(17)14(15,11(2)16)9-10-21(18,19)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyQKPRLDPOLGBVPZ-CQSZACIVSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate (CID 102084436) is ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate is CCOC(=O)[C@@](F)(CCS(=O)(=O)c1ccccc1)C(C)=O.
What is the InChIKey of ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate?
The InChIKey is QKPRLDPOLGBVPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-3-20-13(17)14(15,11(2)16)9-10-21(18,19)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate?
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate has a molecular weight of 316.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate is sourced from PubChem (CID 102084436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).