calcium 3-acetamidopropane-1-sulfonate

C5H10CaNO4S+ — CID 21123437

IUPACcalcium 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+2/p-1
InChIKeyWPEXQWVYZZXPJW-UHFFFAOYSA-M
MW220.28 g/mol
LogP-1.32
Rot. Bonds4

About calcium 3-acetamidopropane-1-sulfonate

calcium 3-acetamidopropane-1-sulfonate (PubChem CID 21123437) has the molecular formula C5H10CaNO4S+ and a molecular weight of 220.28 g/mol. Its IUPAC name is calcium 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Namecalcium 3-acetamidopropane-1-sulfonate
PubChem CID21123437
Molecular FormulaC5H10CaNO4S+
Molecular Weight220.28 g/mol
Exact Mass220.00
IUPAC Namecalcium 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+2/p-1
InChIKeyWPEXQWVYZZXPJW-UHFFFAOYSA-M
XLogP-1.32
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-1.32
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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Related Compounds

4-acetamidobutane-1-sulfonate
CID 21045154
zinc;bis(2-acetamidoethanesulfonate);dihydrate
CID 173024428
calcium 3-(3-methylbutanoylamino)propane-1-sulfonate
CID 21180951
N-(3-acetamidopropyl)acetamide
CID 5147555
potassium 3-(but-2-enoylamino)propane-1-sulfonate
CID 141499458
lithium 3-(methylamino)propane-1-sulfonate
CID 118522959
lithium 4-acetamidobutanoate
CID 23665991
2-[1-(2-acetamidoethyl)piperidin-1-ium-1-yl]ethanesulfonate
CID 163394766
N-[4-(4-acetamidobutylcarbamoylamino)butyl]acetamide
CID 144980902
N-[4-(4-acetamidobutylamino)butyl]acetamide
CID 10332037
CID 59075972
CID 59075972
potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
CID 58544823

Frequently Asked Questions

What is the IUPAC name of calcium 3-acetamidopropane-1-sulfonate?
The IUPAC name of calcium 3-acetamidopropane-1-sulfonate (CID 21123437) is calcium 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for calcium 3-acetamidopropane-1-sulfonate?
The canonical SMILES for calcium 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-acetamidopropane-1-sulfonate?
The InChIKey is WPEXQWVYZZXPJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+2/p-1.
What are the key properties of calcium 3-acetamidopropane-1-sulfonate?
calcium 3-acetamidopropane-1-sulfonate has a molecular weight of 220.28 g/mol, XLogP of -1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 21123437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).