3-acetamidopropane-1-sulfonate

C5H10NO4S- — CID 3636249

IUPAC3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1
InChIKeyAFCGFAGUEYAMAO-UHFFFAOYSA-M
MW180.20 g/mol
LogP-0.94
Rot. Bonds4

About 3-acetamidopropane-1-sulfonate

3-acetamidopropane-1-sulfonate (PubChem CID 3636249) has the molecular formula C5H10NO4S- and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Name3-acetamidopropane-1-sulfonate
PubChem CID3636249
Molecular FormulaC5H10NO4S-
Molecular Weight180.20 g/mol
Exact Mass180.03
IUPAC Name3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1
InChIKeyAFCGFAGUEYAMAO-UHFFFAOYSA-M
XLogP-0.94
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropane-1-sulfonate?
The IUPAC name of 3-acetamidopropane-1-sulfonate (CID 3636249) is 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for 3-acetamidopropane-1-sulfonate?
The canonical SMILES for 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)[O-].
What is the InChIKey of 3-acetamidopropane-1-sulfonate?
The InChIKey is AFCGFAGUEYAMAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1.
What are the key properties of 3-acetamidopropane-1-sulfonate?
3-acetamidopropane-1-sulfonate has a molecular weight of 180.20 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 3636249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).