calcium bis(2-acetamidoethanesulfonate)

C8H16CaN2O8S2 — CID 20521520

IUPACcalcium bis(2-acetamidoethanesulfonate)
SMILESCC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C4H9NO4S.Ca/c2*1-4(6)5-2-3-10(7,8)9;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);/q;;+2/p-2
InChIKeyXCVJUIGEYFWJLC-UHFFFAOYSA-L
MW372.43 g/mol
LogP-3.05
Rot. Bonds6

About calcium bis(2-acetamidoethanesulfonate)

calcium bis(2-acetamidoethanesulfonate) (PubChem CID 20521520) has the molecular formula C8H16CaN2O8S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is calcium bis(2-acetamidoethanesulfonate).

Molecular Properties

Compound Namecalcium bis(2-acetamidoethanesulfonate)
PubChem CID20521520
Molecular FormulaC8H16CaN2O8S2
Molecular Weight372.43 g/mol
Exact Mass372.00
IUPAC Namecalcium bis(2-acetamidoethanesulfonate)
SMILESCC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C4H9NO4S.Ca/c2*1-4(6)5-2-3-10(7,8)9;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);/q;;+2/p-2
InChIKeyXCVJUIGEYFWJLC-UHFFFAOYSA-L
XLogP-3.05
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-3.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acamprosate Calcium
CID 155434
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
Magnesium, bis(2-(acetylamino)ethanesulfonato-O1,O2)-, (T-4)-
CID 11703161
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 142555267
Sodium 4-(2-acetamidoethyldithio)butanesulfinate
CID 23662353
2-Acetamidoethane-1-sulfonic acid--magnesium (2/1)
CID 165362673
N-(2-sulfamoylethyl)acetamide
CID 21989478
Pentanedithiosulfonic acid bis-S-(2-acetylamino-ethyl) ester
CID 44383995
2-Acetamidoethanesulfonate
CID 20521519
N-Acetyl Taurine Sodium Salt
CID 23679146
S-(2-Acetamidoethyl) methanesulfonothioate
CID 23835387
Calcium acetylaminopropane sulfonate
CID 87094704

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-acetamidoethanesulfonate)?
The IUPAC name of calcium bis(2-acetamidoethanesulfonate) (CID 20521520) is calcium bis(2-acetamidoethanesulfonate).
What is the SMILES notation for calcium bis(2-acetamidoethanesulfonate)?
The canonical SMILES for calcium bis(2-acetamidoethanesulfonate) is CC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-acetamidoethanesulfonate)?
The InChIKey is XCVJUIGEYFWJLC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H9NO4S.Ca/c2*1-4(6)5-2-3-10(7,8)9;/h2*2-3H2,1H3,(H,5,6)(H,7,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(2-acetamidoethanesulfonate)?
calcium bis(2-acetamidoethanesulfonate) has a molecular weight of 372.43 g/mol, XLogP of -3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-acetamidoethanesulfonate) is sourced from PubChem (CID 20521520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).