(3-butylsulfonyl-2-oxopropyl) acetate

C9H16O5S — CID 91463975

IUPAC(3-butylsulfonyl-2-oxopropyl) acetate
SMILESCCCCS(=O)(=O)CC(=O)COC(C)=O
InChIInChI=1S/C9H16O5S/c1-3-4-5-15(12,13)7-9(11)6-14-8(2)10/h3-7H2,1-2H3
InChIKeyKNPLTLHSZUVCFZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.33
Rot. Bonds7

About (3-butylsulfonyl-2-oxopropyl) acetate

(3-butylsulfonyl-2-oxopropyl) acetate (PubChem CID 91463975) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is (3-butylsulfonyl-2-oxopropyl) acetate.

Molecular Properties

Compound Name(3-butylsulfonyl-2-oxopropyl) acetate
PubChem CID91463975
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name(3-butylsulfonyl-2-oxopropyl) acetate
SMILESCCCCS(=O)(=O)CC(=O)COC(C)=O
InChIInChI=1S/C9H16O5S/c1-3-4-5-15(12,13)7-9(11)6-14-8(2)10/h3-7H2,1-2H3
InChIKeyKNPLTLHSZUVCFZ-UHFFFAOYSA-N
XLogP0.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-butylsulfonyl-2-oxopropyl) acetate?
The IUPAC name of (3-butylsulfonyl-2-oxopropyl) acetate (CID 91463975) is (3-butylsulfonyl-2-oxopropyl) acetate.
What is the SMILES notation for (3-butylsulfonyl-2-oxopropyl) acetate?
The canonical SMILES for (3-butylsulfonyl-2-oxopropyl) acetate is CCCCS(=O)(=O)CC(=O)COC(C)=O.
What is the InChIKey of (3-butylsulfonyl-2-oxopropyl) acetate?
The InChIKey is KNPLTLHSZUVCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-4-5-15(12,13)7-9(11)6-14-8(2)10/h3-7H2,1-2H3.
What are the key properties of (3-butylsulfonyl-2-oxopropyl) acetate?
(3-butylsulfonyl-2-oxopropyl) acetate has a molecular weight of 236.29 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfonyl-2-oxopropyl) acetate is sourced from PubChem (CID 91463975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).