1-methylsulfonyloxybutyl acetate

C7H14O5S — CID 141334009

IUPAC1-methylsulfonyloxybutyl acetate
SMILESCCCC(OC(C)=O)OS(C)(=O)=O
InChIInChI=1S/C7H14O5S/c1-4-5-7(11-6(2)8)12-13(3,9)10/h7H,4-5H2,1-3H3
InChIKeyKTHSVEYFGCSSKN-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.65
Rot. Bonds5

About 1-methylsulfonyloxybutyl acetate

1-methylsulfonyloxybutyl acetate (PubChem CID 141334009) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-methylsulfonyloxybutyl acetate.

Molecular Properties

Compound Name1-methylsulfonyloxybutyl acetate
PubChem CID141334009
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name1-methylsulfonyloxybutyl acetate
SMILESCCCC(OC(C)=O)OS(C)(=O)=O
InChIInChI=1S/C7H14O5S/c1-4-5-7(11-6(2)8)12-13(3,9)10/h7H,4-5H2,1-3H3
InChIKeyKTHSVEYFGCSSKN-UHFFFAOYSA-N
XLogP0.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-methylsulfonyloxypentyl acetate
CID 141334012
(313C)heptan-4-yl acetate
CID 117065532
[(2R,3R,4R,5R)-3-acetyloxy-2,4-dimethyl-5-methylsulfonyloxyoctyl] acetate
CID 10926229
pentan-2-yl methanesulfonate
CID 12859934
chromium(2+);2-methanidyl-2-methylpropane;pentan-2-yl acetate
CID 88738634
bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate
CID 68839700
azane;pentan-2-yl acetate
CID 174372937
1-aminobutyl acetate
CID 22643639
1-acetyloxybutyl hexanoate
CID 57134714
ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate
CID 11196439
5-methylsulfonyloxyhex-3-en-2-yl acetate
CID 123401405
1-acetyloxytetradecyl acetate
CID 88785738

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyloxybutyl acetate?
The IUPAC name of 1-methylsulfonyloxybutyl acetate (CID 141334009) is 1-methylsulfonyloxybutyl acetate.
What is the SMILES notation for 1-methylsulfonyloxybutyl acetate?
The canonical SMILES for 1-methylsulfonyloxybutyl acetate is CCCC(OC(C)=O)OS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyloxybutyl acetate?
The InChIKey is KTHSVEYFGCSSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-4-5-7(11-6(2)8)12-13(3,9)10/h7H,4-5H2,1-3H3.
What are the key properties of 1-methylsulfonyloxybutyl acetate?
1-methylsulfonyloxybutyl acetate has a molecular weight of 210.25 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyloxybutyl acetate is sourced from PubChem (CID 141334009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).