bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate

C13H18O4S — CID 68839700

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate
SMILESCCCC(OC(C)=O)S(C)(=O)=O.c1cc2ccc1-2
InChIInChI=1S/C7H14O4S.C6H4/c1-4-5-7(11-6(2)8)12(3,9)10;1-2-6-4-3-5(1)6/h7H,4-5H2,1-3H3;1-4H
InChIKeyCLECTMNVENPNJE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.39
Rot. Bonds4

About bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate

bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate (PubChem CID 68839700) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate
PubChem CID68839700
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate
SMILESCCCC(OC(C)=O)S(C)(=O)=O.c1cc2ccc1-2
InChIInChI=1S/C7H14O4S.C6H4/c1-4-5-7(11-6(2)8)12(3,9)10;1-2-6-4-3-5(1)6/h7H,4-5H2,1-3H3;1-4H
InChIKeyCLECTMNVENPNJE-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate (CID 68839700) is bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate is CCCC(OC(C)=O)S(C)(=O)=O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate?
The InChIKey is CLECTMNVENPNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S.C6H4/c1-4-5-7(11-6(2)8)12(3,9)10;1-2-6-4-3-5(1)6/h7H,4-5H2,1-3H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate?
bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate has a molecular weight of 270.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate is sourced from PubChem (CID 68839700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).