4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid

C8H13NO4S — CID 170991316

IUPAC4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid
SMILES[2H]C1(NC(C)=O)C=CC([2H])(S(=O)(=O)O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C8H13NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2,4,7-8H,3,5H2,1H3,(H,9,10)(H,11,12,13)/i3D2,5D2,7D,8D
InChIKeyXFCGSXIRDBSEAR-IUDVFFRUSA-N
MW225.30 g/mol
LogP0.10
Rot. Bonds2

About 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid

4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid (PubChem CID 170991316) has the molecular formula C8H13NO4S and a molecular weight of 225.30 g/mol. Its IUPAC name is 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid
PubChem CID170991316
Molecular FormulaC8H13NO4S
Molecular Weight225.30 g/mol
Exact Mass225.09
IUPAC Name4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid
SMILES[2H]C1(NC(C)=O)C=CC([2H])(S(=O)(=O)O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C8H13NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2,4,7-8H,3,5H2,1H3,(H,9,10)(H,11,12,13)/i3D2,5D2,7D,8D
InChIKeyXFCGSXIRDBSEAR-IUDVFFRUSA-N
XLogP0.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid?
The IUPAC name of 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid (CID 170991316) is 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid.
What is the SMILES notation for 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid?
The canonical SMILES for 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid is [2H]C1(NC(C)=O)C=CC([2H])(S(=O)(=O)O)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid?
The InChIKey is XFCGSXIRDBSEAR-IUDVFFRUSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2,4,7-8H,3,5H2,1H3,(H,9,10)(H,11,12,13)/i3D2,5D2,7D,8D.
What are the key properties of 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid?
4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid has a molecular weight of 225.30 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid is sourced from PubChem (CID 170991316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).