4-amino-3-oxobutane-1-sulfonic acid

C4H9NO4S — CID 15667652

IUPAC4-amino-3-oxobutane-1-sulfonic acid
SMILESNCC(=O)CCS(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c5-3-4(6)1-2-10(7,8)9/h1-3,5H2,(H,7,8,9)
InChIKeyNPTKCIWBSJQATG-UHFFFAOYSA-N
MW167.19 g/mol
LogP-1.21
Rot. Bonds4

About 4-amino-3-oxobutane-1-sulfonic acid

4-amino-3-oxobutane-1-sulfonic acid (PubChem CID 15667652) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 4-amino-3-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-oxobutane-1-sulfonic acid
PubChem CID15667652
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name4-amino-3-oxobutane-1-sulfonic acid
SMILESNCC(=O)CCS(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c5-3-4(6)1-2-10(7,8)9/h1-3,5H2,(H,7,8,9)
InChIKeyNPTKCIWBSJQATG-UHFFFAOYSA-N
XLogP-1.21
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-1.21
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 4-amino-3-oxobutane-1-sulfonic acid?
The IUPAC name of 4-amino-3-oxobutane-1-sulfonic acid (CID 15667652) is 4-amino-3-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-amino-3-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-amino-3-oxobutane-1-sulfonic acid is NCC(=O)CCS(=O)(=O)O.
What is the InChIKey of 4-amino-3-oxobutane-1-sulfonic acid?
The InChIKey is NPTKCIWBSJQATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c5-3-4(6)1-2-10(7,8)9/h1-3,5H2,(H,7,8,9).
What are the key properties of 4-amino-3-oxobutane-1-sulfonic acid?
4-amino-3-oxobutane-1-sulfonic acid has a molecular weight of 167.19 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-oxobutane-1-sulfonic acid is sourced from PubChem (CID 15667652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).