propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate

C14H26O9S2 — CID 122599996

IUPACpropyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate
SMILESCCCOC(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)C(C)=O
InChIInChI=1S/C14H26O9S2/c1-5-8-21-14(16)13(4)23-25(19,20)10-7-6-9-24(17,18)22-12(3)11(2)15/h12-13H,5-10H2,1-4H3
InChIKeySWPUUKNENXOVKJ-UHFFFAOYSA-N
MW402.49 g/mol
LogP0.78
Rot. Bonds13

About propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate

propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate (PubChem CID 122599996) has the molecular formula C14H26O9S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate.

Molecular Properties

Compound Namepropyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate
PubChem CID122599996
Molecular FormulaC14H26O9S2
Molecular Weight402.49 g/mol
Exact Mass402.10
IUPAC Namepropyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate
SMILESCCCOC(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)C(C)=O
InChIInChI=1S/C14H26O9S2/c1-5-8-21-14(16)13(4)23-25(19,20)10-7-6-9-24(17,18)22-12(3)11(2)15/h12-13H,5-10H2,1-4H3
InChIKeySWPUUKNENXOVKJ-UHFFFAOYSA-N
XLogP0.78
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966318
hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966314
octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
dipropan-2-yl butane-1,4-disulfonate
CID 168868085
propyl 2-amino-3-oxobutanoate
CID 174900765
3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
ethyl 2-chlorosulfonyloxypropanoate
CID 22404718
1-O-(1-methylsulfonylethyl) 5-O-(1-propoxysulfonylethyl) pentane-1,5-disulfonate
CID 122600077
propyl (2S)-2-chloropropanoate
CID 40565872
propyl (2R)-2-methylbutanoate
CID 86306230

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate?
The IUPAC name of propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate (CID 122599996) is propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate.
What is the SMILES notation for propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate?
The canonical SMILES for propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate is CCCOC(=O)C(C)OS(=O)(=O)CCCCS(=O)(=O)OC(C)C(C)=O.
What is the InChIKey of propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate?
The InChIKey is SWPUUKNENXOVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O9S2/c1-5-8-21-14(16)13(4)23-25(19,20)10-7-6-9-24(17,18)22-12(3)11(2)15/h12-13H,5-10H2,1-4H3.
What are the key properties of propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate?
propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate has a molecular weight of 402.49 g/mol, XLogP of 0.78, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate is sourced from PubChem (CID 122599996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).