1-methylsulfonyloxypentyl acetate

C8H16O5S — CID 141334012

IUPAC1-methylsulfonyloxypentyl acetate
SMILESCCCCC(OC(C)=O)OS(C)(=O)=O
InChIInChI=1S/C8H16O5S/c1-4-5-6-8(12-7(2)9)13-14(3,10)11/h8H,4-6H2,1-3H3
InChIKeyAAJZMVUHKRZDEX-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.04
Rot. Bonds6

About 1-methylsulfonyloxypentyl acetate

1-methylsulfonyloxypentyl acetate (PubChem CID 141334012) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-methylsulfonyloxypentyl acetate.

Molecular Properties

Compound Name1-methylsulfonyloxypentyl acetate
PubChem CID141334012
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name1-methylsulfonyloxypentyl acetate
SMILESCCCCC(OC(C)=O)OS(C)(=O)=O
InChIInChI=1S/C8H16O5S/c1-4-5-6-8(12-7(2)9)13-14(3,10)11/h8H,4-6H2,1-3H3
InChIKeyAAJZMVUHKRZDEX-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.04
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'}

Analyze 1-methylsulfonyloxypentyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methylsulfonyloxybutyl acetate
CID 141334009
1-methoxypentyl acetate
CID 18000534
1-acetyloxytetradecyl acetate
CID 88785738
hexan-2-yl acetate;methane
CID 159910641
1-acetyloxydec-5-enyl acetate
CID 86759751
3-methylheptan-2-yl acetate
CID 91461140
1-acetyloxydecyl heptanoate
CID 87914473
1-[2-(hexadecoxymethyl)prop-2-enoxy]pentyl methanesulfonate
CID 88522114
[(5R,6R)-6-trimethylsilyldecan-5-yl] acetate
CID 11778033
1-iodohexan-2-yl acetate
CID 11184782
1-hexan-2-yloxyethyl acetate
CID 87208887
heptatriacontan-19-yl methanesulfonate
CID 59202246

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyloxypentyl acetate?
The IUPAC name of 1-methylsulfonyloxypentyl acetate (CID 141334012) is 1-methylsulfonyloxypentyl acetate.
What is the SMILES notation for 1-methylsulfonyloxypentyl acetate?
The canonical SMILES for 1-methylsulfonyloxypentyl acetate is CCCCC(OC(C)=O)OS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyloxypentyl acetate?
The InChIKey is AAJZMVUHKRZDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-4-5-6-8(12-7(2)9)13-14(3,10)11/h8H,4-6H2,1-3H3.
What are the key properties of 1-methylsulfonyloxypentyl acetate?
1-methylsulfonyloxypentyl acetate has a molecular weight of 224.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyloxypentyl acetate is sourced from PubChem (CID 141334012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).