bis(acetyloxysulfonyl) butanedioate

C8H10O12S2 — CID 118268236

IUPACbis(acetyloxysulfonyl) butanedioate
SMILESCC(=O)OS(=O)(=O)OC(=O)CCC(=O)OS(=O)(=O)OC(C)=O
InChIInChI=1S/C8H10O12S2/c1-5(9)17-21(13,14)19-7(11)3-4-8(12)20-22(15,16)18-6(2)10/h3-4H2,1-2H3
InChIKeyXVFGXQYICVCVGV-UHFFFAOYSA-N
MW362.29 g/mol
LogP-1.53
Rot. Bonds7

About bis(acetyloxysulfonyl) butanedioate

bis(acetyloxysulfonyl) butanedioate (PubChem CID 118268236) has the molecular formula C8H10O12S2 and a molecular weight of 362.29 g/mol. Its IUPAC name is bis(acetyloxysulfonyl) butanedioate.

Molecular Properties

Compound Namebis(acetyloxysulfonyl) butanedioate
PubChem CID118268236
Molecular FormulaC8H10O12S2
Molecular Weight362.29 g/mol
Exact Mass361.96
IUPAC Namebis(acetyloxysulfonyl) butanedioate
SMILESCC(=O)OS(=O)(=O)OC(=O)CCC(=O)OS(=O)(=O)OC(C)=O
InChIInChI=1S/C8H10O12S2/c1-5(9)17-21(13,14)19-7(11)3-4-8(12)20-22(15,16)18-6(2)10/h3-4H2,1-2H3
InChIKeyXVFGXQYICVCVGV-UHFFFAOYSA-N
XLogP-1.53
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

sodium;hydride;sulfo acetate
CID 173308098
disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride
CID 174552267
potassium;disodium;hydride;sulfo acetate;chloride;heptahydrate
CID 174241063
acetic acid;acetyloxycarbonyloxysulfonyloxycarbonyl acetate
CID 174320667
methylsulfonyl 3-hydroxypropanoate
CID 171561772
sodium;diacetyl butanedioate;hydride
CID 173377512
2-acetyloxysulfonylethanesulfonic acid
CID 174889510
1-O-(methylamino) 4-O-sulfamoyl butanedioate
CID 155253243
bis(tetradecylsulfonyl) butanedioate
CID 57157318
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
(trifluoro-λ4-sulfanyl) acetate
CID 87285354

Frequently Asked Questions

What is the IUPAC name of bis(acetyloxysulfonyl) butanedioate?
The IUPAC name of bis(acetyloxysulfonyl) butanedioate (CID 118268236) is bis(acetyloxysulfonyl) butanedioate.
What is the SMILES notation for bis(acetyloxysulfonyl) butanedioate?
The canonical SMILES for bis(acetyloxysulfonyl) butanedioate is CC(=O)OS(=O)(=O)OC(=O)CCC(=O)OS(=O)(=O)OC(C)=O.
What is the InChIKey of bis(acetyloxysulfonyl) butanedioate?
The InChIKey is XVFGXQYICVCVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O12S2/c1-5(9)17-21(13,14)19-7(11)3-4-8(12)20-22(15,16)18-6(2)10/h3-4H2,1-2H3.
What are the key properties of bis(acetyloxysulfonyl) butanedioate?
bis(acetyloxysulfonyl) butanedioate has a molecular weight of 362.29 g/mol, XLogP of -1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetyloxysulfonyl) butanedioate is sourced from PubChem (CID 118268236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).