methyl 2-acetylperoxysulfonyldodecanoate

C15H28O7S — CID 21429766

IUPACmethyl 2-acetylperoxysulfonyldodecanoate
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)OOC(C)=O
InChIInChI=1S/C15H28O7S/c1-4-5-6-7-8-9-10-11-12-14(15(17)20-3)23(18,19)22-21-13(2)16/h14H,4-12H2,1-3H3
InChIKeyXOUQLIVKGMVOMX-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.88
Rot. Bonds13

About methyl 2-acetylperoxysulfonyldodecanoate

methyl 2-acetylperoxysulfonyldodecanoate (PubChem CID 21429766) has the molecular formula C15H28O7S and a molecular weight of 352.45 g/mol. Its IUPAC name is methyl 2-acetylperoxysulfonyldodecanoate.

Molecular Properties

Compound Namemethyl 2-acetylperoxysulfonyldodecanoate
PubChem CID21429766
Molecular FormulaC15H28O7S
Molecular Weight352.45 g/mol
Exact Mass352.16
IUPAC Namemethyl 2-acetylperoxysulfonyldodecanoate
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)OOC(C)=O
InChIInChI=1S/C15H28O7S/c1-4-5-6-7-8-9-10-11-12-14(15(17)20-3)23(18,19)22-21-13(2)16/h14H,4-12H2,1-3H3
InChIKeyXOUQLIVKGMVOMX-UHFFFAOYSA-N
XLogP2.88
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
methyl 2-acetyloctadecanoate
CID 88766742
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-methylnonanoate
CID 12525304
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylperoxysulfonyldodecanoate?
The IUPAC name of methyl 2-acetylperoxysulfonyldodecanoate (CID 21429766) is methyl 2-acetylperoxysulfonyldodecanoate.
What is the SMILES notation for methyl 2-acetylperoxysulfonyldodecanoate?
The canonical SMILES for methyl 2-acetylperoxysulfonyldodecanoate is CCCCCCCCCCC(C(=O)OC)S(=O)(=O)OOC(C)=O.
What is the InChIKey of methyl 2-acetylperoxysulfonyldodecanoate?
The InChIKey is XOUQLIVKGMVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O7S/c1-4-5-6-7-8-9-10-11-12-14(15(17)20-3)23(18,19)22-21-13(2)16/h14H,4-12H2,1-3H3.
What are the key properties of methyl 2-acetylperoxysulfonyldodecanoate?
methyl 2-acetylperoxysulfonyldodecanoate has a molecular weight of 352.45 g/mol, XLogP of 2.88, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylperoxysulfonyldodecanoate is sourced from PubChem (CID 21429766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).