methyl 2-acetyloxy-4-methylsulfonyloxybutanoate

C8H14O7S — CID 57433662

IUPACmethyl 2-acetyloxy-4-methylsulfonyloxybutanoate
SMILESCOC(=O)C(CCOS(C)(=O)=O)OC(C)=O
InChIInChI=1S/C8H14O7S/c1-6(9)15-7(8(10)13-2)4-5-14-16(3,11)12/h7H,4-5H2,1-3H3
InChIKeyGDAJMALLCWFCHG-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.54
Rot. Bonds6

About methyl 2-acetyloxy-4-methylsulfonyloxybutanoate

methyl 2-acetyloxy-4-methylsulfonyloxybutanoate (PubChem CID 57433662) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 2-acetyloxy-4-methylsulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4-methylsulfonyloxybutanoate
PubChem CID57433662
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Namemethyl 2-acetyloxy-4-methylsulfonyloxybutanoate
SMILESCOC(=O)C(CCOS(C)(=O)=O)OC(C)=O
InChIInChI=1S/C8H14O7S/c1-6(9)15-7(8(10)13-2)4-5-14-16(3,11)12/h7H,4-5H2,1-3H3
InChIKeyGDAJMALLCWFCHG-UHFFFAOYSA-N
XLogP-0.54
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-acetyloxy-4-methylsulfonyloxybutanoate 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

Methyl 2-methylsulfonyloxybutanoate
CID 14292731
[(3S)-2-oxooxolan-3-yl] methanesulfonate
CID 15908086
Ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate
CID 71505803
2(3H)-Furanone, dihydro-3-[(methylsulfonyl)oxy]-, (3R)-
CID 11423928
Diethyl 2-methylsulfonyloxybutanedioate
CID 12688619
Dimethyl 2,3-bis(methylsulfonyloxy)butanedioate
CID 12688621
dimethyl (2R,3R)-2,3-bis(methylsulfonyloxy)butanedioate
CID 12688622
2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate
CID 22639903
Methyl 2,4-bis(methylsulfonyloxy)butanoate
CID 23303222
Butyl 2,4-bis(methylsulfonyloxy)butanoate
CID 23303237
Ethyl 2,4-bis(methylsulfonyloxy)butanoate
CID 23303241
Propan-2-yl 2,4-bis(methylsulfonyloxy)butanoate
CID 23303254

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4-methylsulfonyloxybutanoate?
The IUPAC name of methyl 2-acetyloxy-4-methylsulfonyloxybutanoate (CID 57433662) is methyl 2-acetyloxy-4-methylsulfonyloxybutanoate.
What is the SMILES notation for methyl 2-acetyloxy-4-methylsulfonyloxybutanoate?
The canonical SMILES for methyl 2-acetyloxy-4-methylsulfonyloxybutanoate is COC(=O)C(CCOS(C)(=O)=O)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-4-methylsulfonyloxybutanoate?
The InChIKey is GDAJMALLCWFCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7S/c1-6(9)15-7(8(10)13-2)4-5-14-16(3,11)12/h7H,4-5H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-4-methylsulfonyloxybutanoate?
methyl 2-acetyloxy-4-methylsulfonyloxybutanoate has a molecular weight of 254.26 g/mol, XLogP of -0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4-methylsulfonyloxybutanoate is sourced from PubChem (CID 57433662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).