(E)-4-oxobutylidenesulfamic acid

C4H7NO4S — CID 22731903

IUPAC(E)-4-oxobutylidenesulfamic acid
SMILESO=CCC/C=N/S(=O)(=O)O
InChIInChI=1S/C4H7NO4S/c6-4-2-1-3-5-10(7,8)9/h3-4H,1-2H2,(H,7,8,9)/b5-3+
InChIKeyGGSLXUOAAKJDQX-HWKANZROSA-N
MW165.17 g/mol
LogP-0.16
Rot. Bonds4

About (E)-4-oxobutylidenesulfamic acid

(E)-4-oxobutylidenesulfamic acid (PubChem CID 22731903) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is (E)-4-oxobutylidenesulfamic acid.

Molecular Properties

Compound Name(E)-4-oxobutylidenesulfamic acid
PubChem CID22731903
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Name(E)-4-oxobutylidenesulfamic acid
SMILESO=CCC/C=N/S(=O)(=O)O
InChIInChI=1S/C4H7NO4S/c6-4-2-1-3-5-10(7,8)9/h3-4H,1-2H2,(H,7,8,9)/b5-3+
InChIKeyGGSLXUOAAKJDQX-HWKANZROSA-N
XLogP-0.16
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydrogen sulfate;pentanedial
CID 23672789
ethylidenesulfamic acid
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butanedial;phosphoric acid
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1,5-dioxopentane-1-sulfonic acid
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(Z)-5-hydroxypent-4-enal
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5-hydroxypent-4-enal
CID 174674812
18-oxooctadecyl hydrogen sulfate
CID 54176030
4-phenyliminobutanal
CID 162303363
1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid
CID 154473592
CID 173398648
CID 173398648
CID 172733048
CID 172733048

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxobutylidenesulfamic acid?
The IUPAC name of (E)-4-oxobutylidenesulfamic acid (CID 22731903) is (E)-4-oxobutylidenesulfamic acid.
What is the SMILES notation for (E)-4-oxobutylidenesulfamic acid?
The canonical SMILES for (E)-4-oxobutylidenesulfamic acid is O=CCC/C=N/S(=O)(=O)O.
What is the InChIKey of (E)-4-oxobutylidenesulfamic acid?
The InChIKey is GGSLXUOAAKJDQX-HWKANZROSA-N. The full InChI is InChI=1S/C4H7NO4S/c6-4-2-1-3-5-10(7,8)9/h3-4H,1-2H2,(H,7,8,9)/b5-3+.
What are the key properties of (E)-4-oxobutylidenesulfamic acid?
(E)-4-oxobutylidenesulfamic acid has a molecular weight of 165.17 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxobutylidenesulfamic acid is sourced from PubChem (CID 22731903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).