1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid

C7H10O7S — CID 87653725

IUPAC1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESC=COC(=O)C(CC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C7H10O7S/c1-3-14-7(9)5(15(10,11)12)4-6(8)13-2/h3,5H,1,4H2,2H3,(H,10,11,12)
InChIKeyIPBDTLDPGDBKOK-UHFFFAOYSA-N
MW238.22 g/mol
LogP-0.51
Rot. Bonds5

About 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid

1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 87653725) has the molecular formula C7H10O7S and a molecular weight of 238.22 g/mol. Its IUPAC name is 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID87653725
Molecular FormulaC7H10O7S
Molecular Weight238.22 g/mol
Exact Mass238.01
IUPAC Name1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESC=COC(=O)C(CC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C7H10O7S/c1-3-14-7(9)5(15(10,11)12)4-6(8)13-2/h3,5H,1,4H2,2H3,(H,10,11,12)
InChIKeyIPBDTLDPGDBKOK-UHFFFAOYSA-N
XLogP-0.51
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid (CID 87653725) is 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid is C=COC(=O)C(CC(=O)OC)S(=O)(=O)O.
What is the InChIKey of 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is IPBDTLDPGDBKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7S/c1-3-14-7(9)5(15(10,11)12)4-6(8)13-2/h3,5H,1,4H2,2H3,(H,10,11,12).
What are the key properties of 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 238.22 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 87653725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).