methyl 2-(2-oxobutylsulfonyl)propanoate

C8H14O5S — CID 12007538

IUPACmethyl 2-(2-oxobutylsulfonyl)propanoate
SMILESCCC(=O)CS(=O)(=O)C(C)C(=O)OC
InChIInChI=1S/C8H14O5S/c1-4-7(9)5-14(11,12)6(2)8(10)13-3/h6H,4-5H2,1-3H3
InChIKeyFNBREQNKONWYOA-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.06
Rot. Bonds5

About methyl 2-(2-oxobutylsulfonyl)propanoate

methyl 2-(2-oxobutylsulfonyl)propanoate (PubChem CID 12007538) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 2-(2-oxobutylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-oxobutylsulfonyl)propanoate
PubChem CID12007538
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namemethyl 2-(2-oxobutylsulfonyl)propanoate
SMILESCCC(=O)CS(=O)(=O)C(C)C(=O)OC
InChIInChI=1S/C8H14O5S/c1-4-7(9)5-14(11,12)6(2)8(10)13-3/h6H,4-5H2,1-3H3
InChIKeyFNBREQNKONWYOA-UHFFFAOYSA-N
XLogP-0.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 methyl 2-(2-oxobutylsulfonyl)propanoate?
The IUPAC name of methyl 2-(2-oxobutylsulfonyl)propanoate (CID 12007538) is methyl 2-(2-oxobutylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-(2-oxobutylsulfonyl)propanoate?
The canonical SMILES for methyl 2-(2-oxobutylsulfonyl)propanoate is CCC(=O)CS(=O)(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(2-oxobutylsulfonyl)propanoate?
The InChIKey is FNBREQNKONWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-4-7(9)5-14(11,12)6(2)8(10)13-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-(2-oxobutylsulfonyl)propanoate?
methyl 2-(2-oxobutylsulfonyl)propanoate has a molecular weight of 222.26 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxobutylsulfonyl)propanoate is sourced from PubChem (CID 12007538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).