(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid

C6H6O8S — CID 118085739

IUPAC(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid
SMILESO=C/C=C(\O/C=C/OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H6O8S/c7-2-1-5(6(8)9)13-3-4-14-15(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/b4-3+,5-1-
InChIKeyOUTSAYIWMJYJHB-AWSMLUMJSA-N
MW238.17 g/mol
LogP-0.54
Rot. Bonds6

About (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid

(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid (PubChem CID 118085739) has the molecular formula C6H6O8S and a molecular weight of 238.17 g/mol. Its IUPAC name is (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid
PubChem CID118085739
Molecular FormulaC6H6O8S
Molecular Weight238.17 g/mol
Exact Mass237.98
IUPAC Name(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid
SMILESO=C/C=C(\O/C=C/OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H6O8S/c7-2-1-5(6(8)9)13-3-4-14-15(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/b4-3+,5-1-
InChIKeyOUTSAYIWMJYJHB-AWSMLUMJSA-N
XLogP-0.54
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
CID 167420784
methyl hydrogen sulfate;oxalic acid
CID 88784416
(Z)-2-bromo-4-oxobut-2-enoic acid
CID 20614358
(Z)-2-iodo-4-oxobut-2-enoic acid
CID 151636828
2,3-disulfooxybutanedioic acid
CID 138674828
carbonic acid;oxalic acid;sulfuric acid
CID 159893753
ethane;ethenyl hydrogen sulfate;sulfuric acid
CID 175600765
prop-2-enoic acid;sulfooxy hydrogen sulfate
CID 174946242
lanthanum;sulfurofluoridic acid
CID 173300480
amino hydrogen sulfate;formic acid
CID 174971320
azane;hydrogen peroxide;hydroxy hydrogen sulfate
CID 173220225
nickel(2+);oxalic acid;sulfate
CID 159586152

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid (CID 118085739) is (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid is O=C/C=C(\O/C=C/OS(=O)(=O)O)C(=O)O.
What is the InChIKey of (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid?
The InChIKey is OUTSAYIWMJYJHB-AWSMLUMJSA-N. The full InChI is InChI=1S/C6H6O8S/c7-2-1-5(6(8)9)13-3-4-14-15(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/b4-3+,5-1-.
What are the key properties of (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid?
(Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid has a molecular weight of 238.17 g/mol, XLogP of -0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-2-[(E)-2-sulfooxyethenoxy]but-2-enoic acid is sourced from PubChem (CID 118085739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).