cerium(3+);tris(propane-1-sulfonate)

C9H21CeO9S3 — CID 159815250

IUPACcerium(3+);tris(propane-1-sulfonate)
SMILESCCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].[Ce+3]
InChIInChI=1S/3C3H8O3S.Ce/c3*1-2-3-7(4,5)6;/h3*2-3H2,1H3,(H,4,5,6);/q;;;+3/p-3
InChIKeyNLNPUZVVENMNFX-UHFFFAOYSA-K
MW509.58 g/mol
LogP-0.18
Rot. Bonds6

About cerium(3+);tris(propane-1-sulfonate)

cerium(3+);tris(propane-1-sulfonate) (PubChem CID 159815250) has the molecular formula C9H21CeO9S3 and a molecular weight of 509.58 g/mol. Its IUPAC name is cerium(3+);tris(propane-1-sulfonate).

Molecular Properties

Compound Namecerium(3+);tris(propane-1-sulfonate)
PubChem CID159815250
Molecular FormulaC9H21CeO9S3
Molecular Weight509.58 g/mol
Exact Mass508.94
IUPAC Namecerium(3+);tris(propane-1-sulfonate)
SMILESCCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].[Ce+3]
InChIInChI=1S/3C3H8O3S.Ce/c3*1-2-3-7(4,5)6;/h3*2-3H2,1H3,(H,4,5,6);/q;;;+3/p-3
InChIKeyNLNPUZVVENMNFX-UHFFFAOYSA-K
XLogP-0.18
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

lithium propane-1-sulfonate
CID 131984534
potassium propane-1-sulfonate
CID 23693600
sodium;methanethiol;propane-1-sulfonate
CID 175220248
sodium;formamide;propane-1-sulfonate
CID 175799475
lithium butane-1-sulfonate
CID 23684871
dodecylazanium;propane-1-sulfonate
CID 161057957
aluminum tris(butane-1-sulfonate)
CID 158588198
CID 172823664
CID 172823664
dilithium;ethane-1,2-disulfonate
CID 87246309
silver decane-1-sulfonate
CID 18615614
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758

Frequently Asked Questions

What is the IUPAC name of cerium(3+);tris(propane-1-sulfonate)?
The IUPAC name of cerium(3+);tris(propane-1-sulfonate) (CID 159815250) is cerium(3+);tris(propane-1-sulfonate).
What is the SMILES notation for cerium(3+);tris(propane-1-sulfonate)?
The canonical SMILES for cerium(3+);tris(propane-1-sulfonate) is CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].[Ce+3].
What is the InChIKey of cerium(3+);tris(propane-1-sulfonate)?
The InChIKey is NLNPUZVVENMNFX-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H8O3S.Ce/c3*1-2-3-7(4,5)6;/h3*2-3H2,1H3,(H,4,5,6);/q;;;+3/p-3.
What are the key properties of cerium(3+);tris(propane-1-sulfonate)?
cerium(3+);tris(propane-1-sulfonate) has a molecular weight of 509.58 g/mol, XLogP of -0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris(propane-1-sulfonate) is sourced from PubChem (CID 159815250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).