2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate

C9H16O6S — CID 123238715

IUPAC2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate
SMILESCC(=O)COCCS(=O)(=O)CCOC(C)=O
InChIInChI=1S/C9H16O6S/c1-8(10)7-14-3-5-16(12,13)6-4-15-9(2)11/h3-7H2,1-2H3
InChIKeyXYDACBREKCGKOS-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.43
Rot. Bonds8

About 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate

2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate (PubChem CID 123238715) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate
PubChem CID123238715
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate
SMILESCC(=O)COCCS(=O)(=O)CCOC(C)=O
InChIInChI=1S/C9H16O6S/c1-8(10)7-14-3-5-16(12,13)6-4-15-9(2)11/h3-7H2,1-2H3
InChIKeyXYDACBREKCGKOS-UHFFFAOYSA-N
XLogP-0.43
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate 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

Ethyl-3-methylsulfonyl-pyruvate
CID 7331874
Ethyl 2-butylsulfonylacetate
CID 12463460
[(2R)-2-tert-butylsulfonylpropyl] acetate
CID 102426581
Ethyl 2-(butane-2-sulfonyl)acetate
CID 43444432
Ethyl 2-tert-butylsulfonylacetate
CID 12078034
Ethyl 2-(2-ethoxyethylsulfonyl)acetate
CID 20543292
Propyl 2-propan-2-ylsulfonylacetate
CID 21245342
Butyl 2-propan-2-ylsulfonylacetate
CID 21245350
2-(3-Oxobutylsulfonyl)ethyl acetate
CID 25206514
Ethyl 2-propan-2-ylsulfonylpropanoate
CID 58287649
Methyl 3-(i-propylsulfonyl)-2-oxopropanoate
CID 58365407
Ethyl 2-(2-propan-2-ylsulfonylacetyl)oxyacetate
CID 89353262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate?
The IUPAC name of 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate (CID 123238715) is 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate.
What is the SMILES notation for 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate?
The canonical SMILES for 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate is CC(=O)COCCS(=O)(=O)CCOC(C)=O.
What is the InChIKey of 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate?
The InChIKey is XYDACBREKCGKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-8(10)7-14-3-5-16(12,13)6-4-15-9(2)11/h3-7H2,1-2H3.
What are the key properties of 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate?
2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate has a molecular weight of 252.29 g/mol, XLogP of -0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate is sourced from PubChem (CID 123238715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).