ethyl 2-propan-2-ylsulfonylpropanoate

C8H16O4S — CID 58287649

IUPACethyl 2-propan-2-ylsulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)C(C)C
InChIInChI=1S/C8H16O4S/c1-5-12-8(9)7(4)13(10,11)6(2)3/h6-7H,5H2,1-4H3
InChIKeySVFXXJYXEAAPES-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.76
Rot. Bonds4

About ethyl 2-propan-2-ylsulfonylpropanoate

ethyl 2-propan-2-ylsulfonylpropanoate (PubChem CID 58287649) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl 2-propan-2-ylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-propan-2-ylsulfonylpropanoate
PubChem CID58287649
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Nameethyl 2-propan-2-ylsulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)C(C)C
InChIInChI=1S/C8H16O4S/c1-5-12-8(9)7(4)13(10,11)6(2)3/h6-7H,5H2,1-4H3
InChIKeySVFXXJYXEAAPES-UHFFFAOYSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-ylsulfonylpropanoate?
The IUPAC name of ethyl 2-propan-2-ylsulfonylpropanoate (CID 58287649) is ethyl 2-propan-2-ylsulfonylpropanoate.
What is the SMILES notation for ethyl 2-propan-2-ylsulfonylpropanoate?
The canonical SMILES for ethyl 2-propan-2-ylsulfonylpropanoate is CCOC(=O)C(C)S(=O)(=O)C(C)C.
What is the InChIKey of ethyl 2-propan-2-ylsulfonylpropanoate?
The InChIKey is SVFXXJYXEAAPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-5-12-8(9)7(4)13(10,11)6(2)3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-propan-2-ylsulfonylpropanoate?
ethyl 2-propan-2-ylsulfonylpropanoate has a molecular weight of 208.28 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-ylsulfonylpropanoate is sourced from PubChem (CID 58287649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).