1,4-dimethoxy-1,4-dioxobutane-2-sulfonate

C6H9O7S- — CID 20670459

IUPAC1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
SMILESCOC(=O)CC(C(=O)OC)S(=O)(=O)[O-]
InChIInChI=1S/C6H10O7S/c1-12-5(7)3-4(6(8)13-2)14(9,10)11/h4H,3H2,1-2H3,(H,9,10,11)/p-1
InChIKeyKNZGECOKJOJOSP-UHFFFAOYSA-M
MW225.20 g/mol
LogP-1.36
Rot. Bonds4

About 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate

1,4-dimethoxy-1,4-dioxobutane-2-sulfonate (PubChem CID 20670459) has the molecular formula C6H9O7S- and a molecular weight of 225.20 g/mol. Its IUPAC name is 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Name1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
PubChem CID20670459
Molecular FormulaC6H9O7S-
Molecular Weight225.20 g/mol
Exact Mass225.01
IUPAC Name1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
SMILESCOC(=O)CC(C(=O)OC)S(=O)(=O)[O-]
InChIInChI=1S/C6H10O7S/c1-12-5(7)3-4(6(8)13-2)14(9,10)11/h4H,3H2,1-2H3,(H,9,10,11)/p-1
InChIKeyKNZGECOKJOJOSP-UHFFFAOYSA-M
XLogP-1.36
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
CID 91002470
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
CID 140594232
methyl 3-sulfamoylpentanoate
CID 146609728
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-bromo-3-fluoropropanoate
CID 57075525
sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
CID 132607077
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
dimethyl 2-phosphanylbutanedioate
CID 57266092
trisodium;methanamine;2-sulfonatobutanedioate
CID 172858527
sodium 1,4-bis(2-methylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 23671437

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate?
The IUPAC name of 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate (CID 20670459) is 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate is COC(=O)CC(C(=O)OC)S(=O)(=O)[O-].
What is the InChIKey of 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate?
The InChIKey is KNZGECOKJOJOSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O7S/c1-12-5(7)3-4(6(8)13-2)14(9,10)11/h4H,3H2,1-2H3,(H,9,10,11)/p-1.
What are the key properties of 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate?
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate has a molecular weight of 225.20 g/mol, XLogP of -1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 20670459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).