6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid

C7H13NO4S — CID 88652747

IUPAC6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
SMILESCC(=CN)C(=O)CCCS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-6(5-8)7(9)3-2-4-13(10,11)12/h5H,2-4,8H2,1H3,(H,10,11,12)
InChIKeyZLSNIZCQDBCPSO-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.09
Rot. Bonds5

About 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid

6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid (PubChem CID 88652747) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
PubChem CID88652747
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
SMILESCC(=CN)C(=O)CCCS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-6(5-8)7(9)3-2-4-13(10,11)12/h5H,2-4,8H2,1H3,(H,10,11,12)
InChIKeyZLSNIZCQDBCPSO-UHFFFAOYSA-N
XLogP0.09
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid?
The IUPAC name of 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid (CID 88652747) is 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid.
What is the SMILES notation for 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid?
The canonical SMILES for 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid is CC(=CN)C(=O)CCCS(=O)(=O)O.
What is the InChIKey of 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid?
The InChIKey is ZLSNIZCQDBCPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-6(5-8)7(9)3-2-4-13(10,11)12/h5H,2-4,8H2,1H3,(H,10,11,12).
What are the key properties of 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid?
6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid is sourced from PubChem (CID 88652747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).