1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid

C5H10O8S2 — CID 22081134

IUPAC1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
SMILESCCC(C(=O)OS(=O)(=O)OC)S(=O)(=O)O
InChIInChI=1S/C5H10O8S2/c1-3-4(14(7,8)9)5(6)13-15(10,11)12-2/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyAWZSYBPBUPQOOF-UHFFFAOYSA-N
MW262.26 g/mol
LogP-0.91
Rot. Bonds5

About 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid

1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid (PubChem CID 22081134) has the molecular formula C5H10O8S2 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
PubChem CID22081134
Molecular FormulaC5H10O8S2
Molecular Weight262.26 g/mol
Exact Mass261.98
IUPAC Name1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid
SMILESCCC(C(=O)OS(=O)(=O)OC)S(=O)(=O)O
InChIInChI=1S/C5H10O8S2/c1-3-4(14(7,8)9)5(6)13-15(10,11)12-2/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyAWZSYBPBUPQOOF-UHFFFAOYSA-N
XLogP-0.91
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456
1-chloro-1-oxobutane-2-sulfonic acid
CID 57124585
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
2-oxo-3-sulfopentanoic acid
CID 151903506
methyl 2-ethylsulfonylbutanoate
CID 117037767
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
diethyl-(2-methoxysulfonyloxyethyl)-[2-(2-methylbutanoyloxy)ethyl]azanium
CID 167097388
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid
CID 132606274
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
CID 19926522
1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid
CID 174305594

Frequently Asked Questions

What is the IUPAC name of 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid?
The IUPAC name of 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid (CID 22081134) is 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid is CCC(C(=O)OS(=O)(=O)OC)S(=O)(=O)O.
What is the InChIKey of 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid?
The InChIKey is AWZSYBPBUPQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O8S2/c1-3-4(14(7,8)9)5(6)13-15(10,11)12-2/h4H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid?
1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid has a molecular weight of 262.26 g/mol, XLogP of -0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxysulfonyloxy-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 22081134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).