methyl 4-methoxysulfonyloxybutanoate

C6H12O6S — CID 154641568

IUPACmethyl 4-methoxysulfonyloxybutanoate
SMILESCOC(=O)CCCOS(=O)(=O)OC
InChIInChI=1S/C6H12O6S/c1-10-6(7)4-3-5-12-13(8,9)11-2/h3-5H2,1-2H3
InChIKeyVQRWAQHSUAUULU-UHFFFAOYSA-N
MW212.22 g/mol
LogP-0.15
Rot. Bonds6

About methyl 4-methoxysulfonyloxybutanoate

methyl 4-methoxysulfonyloxybutanoate (PubChem CID 154641568) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl 4-methoxysulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 4-methoxysulfonyloxybutanoate
PubChem CID154641568
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Namemethyl 4-methoxysulfonyloxybutanoate
SMILESCOC(=O)CCCOS(=O)(=O)OC
InChIInChI=1S/C6H12O6S/c1-10-6(7)4-3-5-12-13(8,9)11-2/h3-5H2,1-2H3
InChIKeyVQRWAQHSUAUULU-UHFFFAOYSA-N
XLogP-0.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-methoxysulfonyloxybutanoate 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

dimethyl hexanedioate;stannane
CID 173290076
methyl 4-methoxybutanoate
CID 542317
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 4-aminooxybutanoate
CID 54367972
dimethyl hexanedioate;molecular hydrogen
CID 173272620
azane;2-hydroxyethyl methyl sulfate
CID 87122976
methyl 7-oxooctanoate
CID 539108
methyl 4-formyloxybutanoate
CID 88643911

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxysulfonyloxybutanoate?
The IUPAC name of methyl 4-methoxysulfonyloxybutanoate (CID 154641568) is methyl 4-methoxysulfonyloxybutanoate.
What is the SMILES notation for methyl 4-methoxysulfonyloxybutanoate?
The canonical SMILES for methyl 4-methoxysulfonyloxybutanoate is COC(=O)CCCOS(=O)(=O)OC.
What is the InChIKey of methyl 4-methoxysulfonyloxybutanoate?
The InChIKey is VQRWAQHSUAUULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S/c1-10-6(7)4-3-5-12-13(8,9)11-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-methoxysulfonyloxybutanoate?
methyl 4-methoxysulfonyloxybutanoate has a molecular weight of 212.22 g/mol, XLogP of -0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxysulfonyloxybutanoate is sourced from PubChem (CID 154641568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).