sodium 3-acetamidopropane-1-sulfonate

C5H10NNaO4S — CID 23662448

IUPACsodium 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO4S.Na/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyXJLMLOAYGUOMDM-UHFFFAOYSA-M
MW203.19 g/mol
LogP-3.94
Rot. Bonds4

About sodium 3-acetamidopropane-1-sulfonate

sodium 3-acetamidopropane-1-sulfonate (PubChem CID 23662448) has the molecular formula C5H10NNaO4S and a molecular weight of 203.19 g/mol. Its IUPAC name is sodium 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-acetamidopropane-1-sulfonate
PubChem CID23662448
Molecular FormulaC5H10NNaO4S
Molecular Weight203.19 g/mol
Exact Mass203.02
IUPAC Namesodium 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO4S.Na/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyXJLMLOAYGUOMDM-UHFFFAOYSA-M
XLogP-3.94
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-3.94
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 sodium 3-acetamidopropane-1-sulfonate?
The IUPAC name of sodium 3-acetamidopropane-1-sulfonate (CID 23662448) is sodium 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for sodium 3-acetamidopropane-1-sulfonate?
The canonical SMILES for sodium 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-acetamidopropane-1-sulfonate?
The InChIKey is XJLMLOAYGUOMDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO4S.Na/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 3-acetamidopropane-1-sulfonate?
sodium 3-acetamidopropane-1-sulfonate has a molecular weight of 203.19 g/mol, XLogP of -3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 23662448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).