tris(dodecane-1-sulfonate);scandium(3+)

C36H75O9S3Sc — CID 11650744

IUPACtris(dodecane-1-sulfonate);scandium(3+)
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].[Sc+3]
InChIInChI=1S/3C12H26O3S.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h3*2-12H2,1H3,(H,13,14,15);/q;;;+3/p-3
InChIKeyCFMUQQVWLGSGJL-UHFFFAOYSA-K
MW793.14 g/mol
LogP10.35
Rot. Bonds33

About tris(dodecane-1-sulfonate);scandium(3+)

tris(dodecane-1-sulfonate);scandium(3+) (PubChem CID 11650744) has the molecular formula C36H75O9S3Sc and a molecular weight of 793.14 g/mol. Its IUPAC name is tris(dodecane-1-sulfonate);scandium(3+).

Molecular Properties

Compound Nametris(dodecane-1-sulfonate);scandium(3+)
PubChem CID11650744
Molecular FormulaC36H75O9S3Sc
Molecular Weight793.14 g/mol
Exact Mass792.41
IUPAC Nametris(dodecane-1-sulfonate);scandium(3+)
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].[Sc+3]
InChIInChI=1S/3C12H26O3S.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h3*2-12H2,1H3,(H,13,14,15);/q;;;+3/p-3
InChIKeyCFMUQQVWLGSGJL-UHFFFAOYSA-K
XLogP10.35
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.14
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
zinc bis(tetradecane-1-sulfonate)
CID 139716467
potassium undecane-1-sulfonate
CID 23711356

Frequently Asked Questions

What is the IUPAC name of tris(dodecane-1-sulfonate);scandium(3+)?
The IUPAC name of tris(dodecane-1-sulfonate);scandium(3+) (CID 11650744) is tris(dodecane-1-sulfonate);scandium(3+).
What is the SMILES notation for tris(dodecane-1-sulfonate);scandium(3+)?
The canonical SMILES for tris(dodecane-1-sulfonate);scandium(3+) is CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].[Sc+3].
What is the InChIKey of tris(dodecane-1-sulfonate);scandium(3+)?
The InChIKey is CFMUQQVWLGSGJL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H26O3S.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h3*2-12H2,1H3,(H,13,14,15);/q;;;+3/p-3.
What are the key properties of tris(dodecane-1-sulfonate);scandium(3+)?
tris(dodecane-1-sulfonate);scandium(3+) has a molecular weight of 793.14 g/mol, XLogP of 10.35, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dodecane-1-sulfonate);scandium(3+) is sourced from PubChem (CID 11650744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).