1-methoxy-3-propan-2-ylsulfonylpropan-2-one

C7H14O4S — CID 107511613

IUPAC1-methoxy-3-propan-2-ylsulfonylpropan-2-one
SMILESCOCC(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C7H14O4S/c1-6(2)12(9,10)5-7(8)4-11-3/h6H,4-5H2,1-3H3
InChIKeyNKAPQCONGSSDNC-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.03
Rot. Bonds5

About 1-methoxy-3-propan-2-ylsulfonylpropan-2-one

1-methoxy-3-propan-2-ylsulfonylpropan-2-one (PubChem CID 107511613) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-methoxy-3-propan-2-ylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-methoxy-3-propan-2-ylsulfonylpropan-2-one
PubChem CID107511613
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name1-methoxy-3-propan-2-ylsulfonylpropan-2-one
SMILESCOCC(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C7H14O4S/c1-6(2)12(9,10)5-7(8)4-11-3/h6H,4-5H2,1-3H3
InChIKeyNKAPQCONGSSDNC-UHFFFAOYSA-N
XLogP0.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-propan-2-ylsulfonylpropan-2-one?
The IUPAC name of 1-methoxy-3-propan-2-ylsulfonylpropan-2-one (CID 107511613) is 1-methoxy-3-propan-2-ylsulfonylpropan-2-one.
What is the SMILES notation for 1-methoxy-3-propan-2-ylsulfonylpropan-2-one?
The canonical SMILES for 1-methoxy-3-propan-2-ylsulfonylpropan-2-one is COCC(=O)CS(=O)(=O)C(C)C.
What is the InChIKey of 1-methoxy-3-propan-2-ylsulfonylpropan-2-one?
The InChIKey is NKAPQCONGSSDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6(2)12(9,10)5-7(8)4-11-3/h6H,4-5H2,1-3H3.
What are the key properties of 1-methoxy-3-propan-2-ylsulfonylpropan-2-one?
1-methoxy-3-propan-2-ylsulfonylpropan-2-one has a molecular weight of 194.25 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-propan-2-ylsulfonylpropan-2-one is sourced from PubChem (CID 107511613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).