[2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid

C8H11NO5S — CID 57020659

IUPAC[2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid
SMILESO=C1C=CCC(CC(=O)NS(=O)(=O)O)C1
InChIInChI=1S/C8H11NO5S/c10-7-3-1-2-6(4-7)5-8(11)9-15(12,13)14/h1,3,6H,2,4-5H2,(H,9,11)(H,12,13,14)
InChIKeyWETFZHSWGBLBHW-UHFFFAOYSA-N
MW233.24 g/mol
LogP-0.17
Rot. Bonds3

About [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid

[2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid (PubChem CID 57020659) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid.

Molecular Properties

Compound Name[2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid
PubChem CID57020659
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name[2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid
SMILESO=C1C=CCC(CC(=O)NS(=O)(=O)O)C1
InChIInChI=1S/C8H11NO5S/c10-7-3-1-2-6(4-7)5-8(11)9-15(12,13)14/h1,3,6H,2,4-5H2,(H,9,11)(H,12,13,14)
InChIKeyWETFZHSWGBLBHW-UHFFFAOYSA-N
XLogP-0.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid?
The IUPAC name of [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid (CID 57020659) is [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid.
What is the SMILES notation for [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid?
The canonical SMILES for [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid is O=C1C=CCC(CC(=O)NS(=O)(=O)O)C1.
What is the InChIKey of [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid?
The InChIKey is WETFZHSWGBLBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c10-7-3-1-2-6(4-7)5-8(11)9-15(12,13)14/h1,3,6H,2,4-5H2,(H,9,11)(H,12,13,14).
What are the key properties of [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid?
[2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid has a molecular weight of 233.24 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-oxocyclohex-3-en-1-yl)acetyl]sulfamic acid is sourced from PubChem (CID 57020659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).