calcium bis(5,7-diethylnaphthalene-1-sulfonate)

C28H30CaO6S2 — CID 101324467

IUPACcalcium bis(5,7-diethylnaphthalene-1-sulfonate)
SMILESCCc1cc(CC)c2cccc(S(=O)(=O)[O-])c2c1.CCc1cc(CC)c2cccc(S(=O)(=O)[O-])c2c1.[Ca+2]
InChIInChI=1S/2C14H16O3S.Ca/c2*1-3-10-8-11(4-2)12-6-5-7-14(13(12)9-10)18(15,16)17;/h2*5-9H,3-4H2,1-2H3,(H,15,16,17);/q;;+2/p-2
InChIKeyGIOMPOKZODUSCF-UHFFFAOYSA-L
MW566.75 g/mol
LogP5.36
Rot. Bonds6

About calcium bis(5,7-diethylnaphthalene-1-sulfonate)

calcium bis(5,7-diethylnaphthalene-1-sulfonate) (PubChem CID 101324467) has the molecular formula C28H30CaO6S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is calcium bis(5,7-diethylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(5,7-diethylnaphthalene-1-sulfonate)
PubChem CID101324467
Molecular FormulaC28H30CaO6S2
Molecular Weight566.75 g/mol
Exact Mass566.11
IUPAC Namecalcium bis(5,7-diethylnaphthalene-1-sulfonate)
SMILESCCc1cc(CC)c2cccc(S(=O)(=O)[O-])c2c1.CCc1cc(CC)c2cccc(S(=O)(=O)[O-])c2c1.[Ca+2]
InChIInChI=1S/2C14H16O3S.Ca/c2*1-3-10-8-11(4-2)12-6-5-7-14(13(12)9-10)18(15,16)17;/h2*5-9H,3-4H2,1-2H3,(H,15,16,17);/q;;+2/p-2
InChIKeyGIOMPOKZODUSCF-UHFFFAOYSA-L
XLogP5.36
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(5,7-diethylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(5,7-diethylnaphthalene-1-sulfonate) (CID 101324467) is calcium bis(5,7-diethylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(5,7-diethylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(5,7-diethylnaphthalene-1-sulfonate) is CCc1cc(CC)c2cccc(S(=O)(=O)[O-])c2c1.CCc1cc(CC)c2cccc(S(=O)(=O)[O-])c2c1.[Ca+2].
What is the InChIKey of calcium bis(5,7-diethylnaphthalene-1-sulfonate)?
The InChIKey is GIOMPOKZODUSCF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H16O3S.Ca/c2*1-3-10-8-11(4-2)12-6-5-7-14(13(12)9-10)18(15,16)17;/h2*5-9H,3-4H2,1-2H3,(H,15,16,17);/q;;+2/p-2.
What are the key properties of calcium bis(5,7-diethylnaphthalene-1-sulfonate)?
calcium bis(5,7-diethylnaphthalene-1-sulfonate) has a molecular weight of 566.75 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5,7-diethylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).