sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate

C5H10NNaO5S — CID 56677107

IUPACsodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate
SMILESCC(=O)N(O)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO5S.Na/c1-5(7)6(8)3-2-4-12(9,10)11;/h8H,2-4H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyAJDMVIKNYWSLRM-UHFFFAOYSA-M
MW219.19 g/mol
LogP-3.84
Rot. Bonds4

About sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate

sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate (PubChem CID 56677107) has the molecular formula C5H10NNaO5S and a molecular weight of 219.19 g/mol. Its IUPAC name is sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate
PubChem CID56677107
Molecular FormulaC5H10NNaO5S
Molecular Weight219.19 g/mol
Exact Mass219.02
IUPAC Namesodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate
SMILESCC(=O)N(O)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO5S.Na/c1-5(7)6(8)3-2-4-12(9,10)11;/h8H,2-4H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyAJDMVIKNYWSLRM-UHFFFAOYSA-M
XLogP-3.84
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-3.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(dimethylamino)propane-1-sulfonate
CID 23703542
3-[acetyl(hydroxy)amino]propylazanium
CID 25201397
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate
CID 169065808
N-heptyl-N-hydroxyacetamide
CID 71399613
disodium;decane-1,10-disulfonate
CID 87519177
disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
CID 87220326
disodium;3-[2-[dodecyl(3-sulfonatopropyl)amino]ethyl-octylamino]propane-1-sulfonate
CID 102207374
3-[methyl(3-trihydroxysilylpropyl)amino]propane-1-sulfonate
CID 162475010
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099
sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
4-acetamidobutane-1-sulfonate
CID 21045154
calcium 3-acetamidopropane-1-sulfonate
CID 21123437

Frequently Asked Questions

What is the IUPAC name of sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate?
The IUPAC name of sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate (CID 56677107) is sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate?
The canonical SMILES for sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate is CC(=O)N(O)CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate?
The InChIKey is AJDMVIKNYWSLRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO5S.Na/c1-5(7)6(8)3-2-4-12(9,10)11;/h8H,2-4H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate?
sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate has a molecular weight of 219.19 g/mol, XLogP of -3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate is sourced from PubChem (CID 56677107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).