ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid

C7H13NO6S — CID 143201106

IUPACethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC.CON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C5H7NO6S.C2H6/c1-12-6-4(7)2-3(5(6)8)13(9,10)11;1-2/h3H,2H2,1H3,(H,9,10,11);1-2H3
InChIKeyVNHBAUDBVQJPNJ-UHFFFAOYSA-N
MW239.25 g/mol
LogP-0.41
Rot. Bonds2

About ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid

ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 143201106) has the molecular formula C7H13NO6S and a molecular weight of 239.25 g/mol. Its IUPAC name is ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Nameethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID143201106
Molecular FormulaC7H13NO6S
Molecular Weight239.25 g/mol
Exact Mass239.05
IUPAC Nameethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC.CON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C5H7NO6S.C2H6/c1-12-6-4(7)2-3(5(6)8)13(9,10)11;1-2/h3H,2H2,1H3,(H,9,10,11);1-2H3
InChIKeyVNHBAUDBVQJPNJ-UHFFFAOYSA-N
XLogP-0.41
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2,5-dioxopyrrolidine-3-sulfonate
CID 58252795
CID 175816716
CID 175816716
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
CID 131848855
CID 131848855
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
3-methanidyl-1-methoxypyrrolidine-2,5-dione
CID 90919377
(3S)-1-[2-[2-[(3R)-2,5-dioxo-3-sulfopyrrolidin-1-yl]oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 98043252
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate
CID 90867686
2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
CID 126610907
1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 101196510
1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 11752318

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 143201106) is ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid is CC.CON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is VNHBAUDBVQJPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO6S.C2H6/c1-12-6-4(7)2-3(5(6)8)13(9,10)11;1-2/h3H,2H2,1H3,(H,9,10,11);1-2H3.
What are the key properties of ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid?
ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 239.25 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 143201106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).