ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate

C11H12F2O6S — CID 42647130

IUPACethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate
SMILESCCOC(=O)C(O)(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12F2O6S/c1-2-19-9(14)10(15,16)11(12,13)20(17,18)8-6-4-3-5-7-8/h3-7,15-16H,2H2,1H3
InChIKeyWRKJCXKDYSXLOZ-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.30
Rot. Bonds5

About ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate

ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate (PubChem CID 42647130) has the molecular formula C11H12F2O6S and a molecular weight of 310.27 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate
PubChem CID42647130
Molecular FormulaC11H12F2O6S
Molecular Weight310.27 g/mol
Exact Mass310.03
IUPAC Nameethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate
SMILESCCOC(=O)C(O)(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12F2O6S/c1-2-19-9(14)10(15,16)11(12,13)20(17,18)8-6-4-3-5-7-8/h3-7,15-16H,2H2,1H3
InChIKeyWRKJCXKDYSXLOZ-UHFFFAOYSA-N
XLogP0.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((4-Fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanoic acid
CID 11557985
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Difluoro(phenylsulfonyl)acetic acid
CID 15152849
Ethyl 3-(4-fluorobenzenesulfonyl)propanoate
CID 43243101
Benzenesulfonyl-difluoro-acetic acid methyl ester
CID 17999084
6,6-Difluoro-6-(phenylsulfonyl)hexyl acetate
CID 163297744
4-Toluenesulfonyl lactic acid ethyl ester
CID 54223893
Ethyl 2,2-difluoro-2-(phenylsulfonyl)acetate
CID 14897846
2,2-Difluoro-4-(phenylsulfonyl)butyric acid ethyl ester
CID 10779974
(R)-2-Methyl-2-hydroxy-3-(4-fluorophenylsulfonyl)propanoic acid
CID 12133086
Methyl 3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanoate
CID 23525863

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate (CID 42647130) is ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate is CCOC(=O)C(O)(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate?
The InChIKey is WRKJCXKDYSXLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O6S/c1-2-19-9(14)10(15,16)11(12,13)20(17,18)8-6-4-3-5-7-8/h3-7,15-16H,2H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate?
ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate has a molecular weight of 310.27 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-3,3-difluoro-2,2-dihydroxypropanoate is sourced from PubChem (CID 42647130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).