2-(3-oxobutylsulfonyl)ethyl acetate

C8H14O5S — CID 25206514

IUPAC2-(3-oxobutylsulfonyl)ethyl acetate
SMILESCC(=O)CCS(=O)(=O)CCOC(C)=O
InChIInChI=1S/C8H14O5S/c1-7(9)3-5-14(11,12)6-4-13-8(2)10/h3-6H2,1-2H3
InChIKeyCPMFHBWATNHZTI-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.06
Rot. Bonds6

About 2-(3-oxobutylsulfonyl)ethyl acetate

2-(3-oxobutylsulfonyl)ethyl acetate (PubChem CID 25206514) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(3-oxobutylsulfonyl)ethyl acetate.

Molecular Properties

Compound Name2-(3-oxobutylsulfonyl)ethyl acetate
PubChem CID25206514
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(3-oxobutylsulfonyl)ethyl acetate
SMILESCC(=O)CCS(=O)(=O)CCOC(C)=O
InChIInChI=1S/C8H14O5S/c1-7(9)3-5-14(11,12)6-4-13-8(2)10/h3-6H2,1-2H3
InChIKeyCPMFHBWATNHZTI-UHFFFAOYSA-N
XLogP-0.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutylsulfonyl)ethyl acetate?
The IUPAC name of 2-(3-oxobutylsulfonyl)ethyl acetate (CID 25206514) is 2-(3-oxobutylsulfonyl)ethyl acetate.
What is the SMILES notation for 2-(3-oxobutylsulfonyl)ethyl acetate?
The canonical SMILES for 2-(3-oxobutylsulfonyl)ethyl acetate is CC(=O)CCS(=O)(=O)CCOC(C)=O.
What is the InChIKey of 2-(3-oxobutylsulfonyl)ethyl acetate?
The InChIKey is CPMFHBWATNHZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-7(9)3-5-14(11,12)6-4-13-8(2)10/h3-6H2,1-2H3.
What are the key properties of 2-(3-oxobutylsulfonyl)ethyl acetate?
2-(3-oxobutylsulfonyl)ethyl acetate has a molecular weight of 222.26 g/mol, XLogP of -0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutylsulfonyl)ethyl acetate is sourced from PubChem (CID 25206514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).