ethyl 3-butylsulfonylpropanoate

C9H18O4S — CID 42647324

IUPACethyl 3-butylsulfonylpropanoate
SMILESCCCCS(=O)(=O)CCC(=O)OCC
InChIInChI=1S/C9H18O4S/c1-3-5-7-14(11,12)8-6-9(10)13-4-2/h3-8H2,1-2H3
InChIKeyBBUVZQDJKSULNZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.15
Rot. Bonds7

About ethyl 3-butylsulfonylpropanoate

ethyl 3-butylsulfonylpropanoate (PubChem CID 42647324) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is ethyl 3-butylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-butylsulfonylpropanoate
PubChem CID42647324
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Nameethyl 3-butylsulfonylpropanoate
SMILESCCCCS(=O)(=O)CCC(=O)OCC
InChIInChI=1S/C9H18O4S/c1-3-5-7-14(11,12)8-6-9(10)13-4-2/h3-8H2,1-2H3
InChIKeyBBUVZQDJKSULNZ-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butylsulfonylpropanoate?
The IUPAC name of ethyl 3-butylsulfonylpropanoate (CID 42647324) is ethyl 3-butylsulfonylpropanoate.
What is the SMILES notation for ethyl 3-butylsulfonylpropanoate?
The canonical SMILES for ethyl 3-butylsulfonylpropanoate is CCCCS(=O)(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 3-butylsulfonylpropanoate?
The InChIKey is BBUVZQDJKSULNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-5-7-14(11,12)8-6-9(10)13-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 3-butylsulfonylpropanoate?
ethyl 3-butylsulfonylpropanoate has a molecular weight of 222.31 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butylsulfonylpropanoate is sourced from PubChem (CID 42647324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).